Msh-372 (C19H17FN4O3)

Structural Information

Molecular Formula

SMILES

CCC(=O)C1=C(C(=C(C=C1)F)C2CC2NC(=O)NC3=NC=C(C=C3)C#N)O

InChI

InChI=1S/C19H17FN4O3/c1-2-15(25)11-4-5-13(20)17(18(11)26)12-7-14(12)23-19(27)24-16-6-3-10(8-21)9-22-16/h3-6,9,12,14,26H,2,7H2,1H3,(H2,22,23,24,27)

InChIKey

NKPHEWJJTGPRSL-UHFFFAOYSA-N

Compound name

1-(5-cyano-2-pyridinyl)-3-[2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl]urea

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]+	369.13576	181.5
[M+Na]+	391.11770	195.3
[M-H]-	367.12120	188.1
[M+NH4]+	386.16230	187.6
[M+K]+	407.09164	185.8
[M+H-H2O]+	351.12574	168.7
[M+HCOO]-	413.12668	200.0
[M+CH3COO]-	427.14233	230.3
[M+Na-2H]-	389.10315	182.8
[M]+	368.12793	179.4
[M]-	368.12903	179.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.13576

181.5

[M+Na]+

391.11770

195.3

[M-H]-

367.12120

188.1

[M+NH4]+

386.16230

187.6

[M+K]+

407.09164

185.8

[M+H-H2O]+

351.12574

168.7

[M+HCOO]-

413.12668

200.0

[M+CH3COO]-

427.14233

230.3

[M+Na-2H]-

389.10315

182.8

[M]+

368.12793

179.4

[M]-

368.12903

179.4

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

Msh-372

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe