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]+ 289.06413 163.4
[M+Na]+ 311.04607 170.2
[M-H]- 287.04957 167.1
[M+NH4]+ 306.09067 176.5
[M+K]+ 327.02001 165.3
[M+H-H2O]+ 271.05411 155.3
[M+HCOO]- 333.05505 179.1
[M+CH3COO]- 347.07070 198.9
[M+Na-2H]- 309.03152 164.2
[M]+ 288.05630 164.0
[M]- 288.05740 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.