CID 3040105

Brn 2895090

Structural Information

Molecular Formula
C14H11F2NO4S
SMILES
C1=CC=C(C(=C1)C(=O)O)NC2=CC(=CC=C2)S(=O)(=O)C(F)F
InChI
InChI=1S/C14H11F2NO4S/c15-14(16)22(20,21)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
DMAFTFBYBXNUFD-UHFFFAOYSA-N
Compound name
2-[3-(difluoromethylsulfonyl)anilino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.0377 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.04498 167.1
[M+Na]+ 350.02692 174.3
[M-H]- 326.03042 170.0
[M+NH4]+ 345.07152 180.0
[M+K]+ 366.00086 169.6
[M+H-H2O]+ 310.03496 158.1
[M+HCOO]- 372.03590 181.4
[M+CH3COO]- 386.05155 204.0
[M+Na-2H]- 348.01237 168.8
[M]+ 327.03715 166.3
[M]- 327.03825 166.3
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.