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 161.1
[M+Na]+ 318.03707 167.9
[M-H]- 294.04057 163.8
[M+NH4]+ 313.08167 175.5
[M+K]+ 334.01101 162.6
[M+H-H2O]+ 278.04511 151.9
[M+HCOO]- 340.04605 176.1
[M+CH3COO]- 354.06170 200.8
[M+Na-2H]- 316.02252 161.5
[M]+ 295.04730 159.4
[M]- 295.04840 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.