PubChemLite - N-[cis-2-(2-hydroxy-3-acetyl-6-methoxy-phenyl)cyclopropyl]-n'-(5-chloro-2-pyridinyl)-thiourea (C18H18ClN3O3S)

Structural Information

Molecular Formula

SMILES

CC(=O)C1=C(C(=C(C=C1)OC)[C@H]2C[C@H]2NC(=S)NC3=NC=C(C=C3)Cl)O

InChI

InChI=1S/C18H18ClN3O3S/c1-9(23)11-4-5-14(25-2)16(17(11)24)12-7-13(12)21-18(26)22-15-6-3-10(19)8-20-15/h3-6,8,12-13,24H,7H2,1-2H3,(H2,20,21,22,26)/t12-,13+/m0/s1

InChIKey

MEFOXQVPZPBMPY-QWHCGFSZSA-N

Compound name

1-[(1R,2R)-2-(3-acetyl-2-hydroxy-6-methoxyphenyl)cyclopropyl]-3-(5-chloropyridin-2-yl)thiourea

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	392.08302	178.8
[M+Na]+	414.06496	187.4
[M-H]-	390.06846	186.6
[M+NH4]+	409.10956	184.9
[M+K]+	430.03890	179.8
[M+H-H2O]+	374.07300	171.8
[M+HCOO]-	436.07394	191.4
[M+CH3COO]-	450.08959	222.7
[M+Na-2H]-	412.05041	178.4
[M]+	391.07519	185.5
[M]-	391.07629	185.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.08302

178.8

[M+Na]+

414.06496

187.4

[M-H]-

390.06846

186.6

[M+NH4]+

409.10956

184.9

[M+K]+

430.03890

179.8

[M+H-H2O]+

374.07300

171.8

[M+HCOO]-

436.07394

191.4

[M+CH3COO]-

450.08959

222.7

[M+Na-2H]-

412.05041

178.4

[M]+

391.07519

185.5

[M]-

391.07629

185.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

N-[cis-2-(2-hydroxy-3-acetyl-6-methoxy-phenyl)cyclopropyl]-n'-(5-chloro-2-pyridinyl)-thiourea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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