CID 135442830

Nsc658322

Structural Information

Molecular Formula
C18H17N3O2S
SMILES
CC1=CC=CC=C1NC(=O)/C(=C(/C)\O)/C=NC(=S)C2=CC=NC=C2
InChI
InChI=1S/C18H17N3O2S/c1-12-5-3-4-6-16(12)21-17(23)15(13(2)22)11-20-18(24)14-7-9-19-10-8-14/h3-11,22H,1-2H3,(H,21,23)/b15-13-,20-11?
InChIKey
CWAYZYJELYJLQW-WQZXYWPWSA-N
Compound name
(Z)-3-hydroxy-N-(2-methylphenyl)-2-(pyridine-4-carbothioyliminomethyl)but-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.10416 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.11144 180.5
[M+Na]+ 362.09338 184.7
[M-H]- 338.09688 185.3
[M+NH4]+ 357.13798 191.8
[M+K]+ 378.06732 179.4
[M+H-H2O]+ 322.10142 171.5
[M+HCOO]- 384.10236 196.1
[M+CH3COO]- 398.11801 213.1
[M+Na-2H]- 360.07883 179.9
[M]+ 339.10361 179.9
[M]- 339.10471 179.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.