CID 4249714

2-{[(3-bromophenyl)methyl]sulfanyl}pyridine-3-carboxylic acid

Structural Information

Molecular Formula
C13H10BrNO2S
SMILES
C1=CC(=CC(=C1)Br)CSC2=C(C=CC=N2)C(=O)O
InChI
InChI=1S/C13H10BrNO2S/c14-10-4-1-3-9(7-10)8-18-12-11(13(16)17)5-2-6-15-12/h1-7H,8H2,(H,16,17)
InChIKey
GQTAALPMHBKVEJ-UHFFFAOYSA-N
Compound name
2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2
Patents

322.96155 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.96883 153.4
[M+Na]+ 345.95077 165.1
[M-H]- 321.95427 160.5
[M+NH4]+ 340.99537 170.2
[M+K]+ 361.92471 152.1
[M+H-H2O]+ 305.95881 152.8
[M+HCOO]- 367.95975 168.0
[M+CH3COO]- 381.97540 198.5
[M+Na-2H]- 343.93622 158.2
[M]+ 322.96100 174.1
[M]- 322.96210 174.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe