CID 135499426

Nsc659715

Structural Information

Molecular Formula
C18H17N3O3S
SMILES
C/C(=C(/C=NC(=S)C1=CC=NC=C1)\C(=O)NC2=CC=CC=C2OC)/O
InChI
InChI=1S/C18H17N3O3S/c1-12(22)14(11-20-18(25)13-7-9-19-10-8-13)17(23)21-15-5-3-4-6-16(15)24-2/h3-11,22H,1-2H3,(H,21,23)/b14-12+,20-11?
InChIKey
HPJFTSJUTCPPBN-KSQZLZQXSA-N
Compound name
(E)-3-hydroxy-N-(2-methoxyphenyl)-2-(pyridine-4-carbothioyliminomethyl)but-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.09906 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.10634 183.6
[M+Na]+ 378.08828 187.5
[M-H]- 354.09178 188.3
[M+NH4]+ 373.13288 194.1
[M+K]+ 394.06222 182.9
[M+H-H2O]+ 338.09632 174.4
[M+HCOO]- 400.09726 199.4
[M+CH3COO]- 414.11291 215.3
[M+Na-2H]- 376.07373 183.2
[M]+ 355.09851 184.3
[M]- 355.09961 184.3
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.