CID 3040103

Brn 2753858

Structural Information

Molecular Formula
C14H11F2NO2S
SMILES
C1=CC=C(C(=C1)C(=O)O)NC2=CC(=CC=C2)SC(F)F
InChI
InChI=1S/C14H11F2NO2S/c15-14(16)20-10-5-3-4-9(8-10)17-12-7-2-1-6-11(12)13(18)19/h1-8,14,17H,(H,18,19)
InChIKey
VYDSOCDZDCGYJO-UHFFFAOYSA-N
Compound name
2-[3-(difluoromethylsulfanyl)anilino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.04785 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.05513 162.4
[M+Na]+ 318.03707 172.6
[M+NH4]+ 313.08167 168.9
[M+K]+ 334.01101 165.0
[M-H]- 294.04057 163.4
[M+Na-2H]- 316.02252 168.6
[M]+ 295.04730 164.3
[M]- 295.04840 164.3
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.