PubChemLite - Nsc647607 (C16H19N7O2S)

Structural Information

Molecular Formula

SMILES

CC1=C(SC(=N1)NNC(=O)C)/C(=N/N=C(N)N)/C=C/C2=CC=CC=C2O

InChI

InChI=1S/C16H19N7O2S/c1-9-14(26-16(19-9)23-20-10(2)24)12(21-22-15(17)18)8-7-11-5-3-4-6-13(11)25/h3-8,25H,1-2H3,(H,19,23)(H,20,24)(H4,17,18,22)/b8-7+,21-12+

InChIKey

NTLVAKQUJICNDB-LRWKZWCDSA-N

Compound name

2-[(E)-[(E)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-hydroxyphenyl)prop-2-enylidene]amino]guanidine

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]+	374.13936	185.5
[M+Na]+	396.12130	189.2
[M-H]-	372.12480	191.6
[M+NH4]+	391.16590	196.6
[M+K]+	412.09524	185.0
[M+H-H2O]+	356.12934	175.5
[M+HCOO]-	418.13028	207.4
[M+CH3COO]-	432.14593	231.4
[M+Na-2H]-	394.10675	184.9
[M]+	373.13153	183.4
[M]-	373.13263	183.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

374.13936

185.5

[M+Na]+

396.12130

189.2

[M-H]-

372.12480

191.6

[M+NH4]+

391.16590

196.6

[M+K]+

412.09524

185.0

[M+H-H2O]+

356.12934

175.5

[M+HCOO]-

418.13028

207.4

[M+CH3COO]-

432.14593

231.4

[M+Na-2H]-

394.10675

184.9

[M]+

373.13153

183.4

[M]-

373.13263

183.4

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

Nsc647607

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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