CID 16227676

929974-69-6

Structural Information

Molecular Formula
C12H11NO2S2
SMILES
CC1=NC(=CS1)CSC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C12H11NO2S2/c1-8-13-9(6-16-8)7-17-11-5-3-2-4-10(11)12(14)15/h2-6H,7H2,1H3,(H,14,15)
InChIKey
RHVVLUPGDJHJEX-UHFFFAOYSA-N
Compound name
2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.02313 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.03041 155.9
[M+Na]+ 288.01235 165.4
[M-H]- 264.01585 160.6
[M+NH4]+ 283.05695 173.3
[M+K]+ 303.98629 159.9
[M+H-H2O]+ 248.02039 149.9
[M+HCOO]- 310.02133 168.0
[M+CH3COO]- 324.03698 190.7
[M+Na-2H]- 285.99780 154.6
[M]+ 265.02258 159.4
[M]- 265.02368 159.4
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.