CID 24691449

1016690-79-1

Structural Information

Molecular Formula
C14H12N2O3S
SMILES
C1=CC(=C(N=C1)SCC2=CC=C(C=C2)C(=O)N)C(=O)O
InChI
InChI=1S/C14H12N2O3S/c15-12(17)10-5-3-9(4-6-10)8-20-13-11(14(18)19)2-1-7-16-13/h1-7H,8H2,(H2,15,17)(H,18,19)
InChIKey
JEDLXWWGNJKFFC-UHFFFAOYSA-N
Compound name
2-[(4-carbamoylphenyl)methylsulfanyl]pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.05685 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.064126 163.4
[M+Na]+ 311.046068 170.2
[M-H]- 287.049574 167.1
[M+NH4]+ 306.090673 176.5
[M+K]+ 327.020008 165.3
[M+H-H2O]+ 271.054110 155.3
[M+HCOO]- 333.055051 179.1
[M+CH3COO]- 347.070701 198.9
[M+Na-2H]- 309.031516 164.2
[M]+ 288.05630142 164.0
[M]- 288.05739858 164.0
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.