CID 3040098

Anthranilic acid, n-(p-(trifluoromethylthio)phenyl)-

Structural Information

Molecular Formula
C14H10F3NO2S
SMILES
C1=CC=C(C(=C1)C(=O)O)NC2=CC=C(C=C2)SC(F)(F)F
InChI
InChI=1S/C14H10F3NO2S/c15-14(16,17)21-10-7-5-9(6-8-10)18-12-4-2-1-3-11(12)13(19)20/h1-8,18H,(H,19,20)
InChIKey
YMXGXNKYUANZRV-UHFFFAOYSA-N
Compound name
2-[4-(trifluoromethylsulfanyl)anilino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.03842 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.04570 164.2
[M+Na]+ 336.02764 171.8
[M-H]- 312.03114 165.8
[M+NH4]+ 331.07224 178.1
[M+K]+ 352.00158 166.0
[M+H-H2O]+ 296.03568 154.5
[M+HCOO]- 358.03662 177.7
[M+CH3COO]- 372.05227 202.3
[M+Na-2H]- 334.01309 166.0
[M]+ 313.03787 161.4
[M]- 313.03897 161.4
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

No patent data available for this compound.