CID 2376043

4-chloro-3-[(prop-2-en-1-yl)[3-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid

Structural Information

Molecular Formula
C17H13ClF3NO4S
SMILES
C=CCN(C1=CC=CC(=C1)C(F)(F)F)S(=O)(=O)C2=C(C=CC(=C2)C(=O)O)Cl
InChI
InChI=1S/C17H13ClF3NO4S/c1-2-8-22(13-5-3-4-12(10-13)17(19,20)21)27(25,26)15-9-11(16(23)24)6-7-14(15)18/h2-7,9-10H,1,8H2,(H,23,24)
InChIKey
WNMRCEACBMGXLR-UHFFFAOYSA-N
Compound name
4-chloro-3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.0206 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.02788 185.8
[M+Na]+ 442.00982 194.3
[M-H]- 418.01332 189.1
[M+NH4]+ 437.05442 196.9
[M+K]+ 457.98376 188.0
[M+H-H2O]+ 402.01786 176.8
[M+HCOO]- 464.01880 193.8
[M+CH3COO]- 478.03445 221.7
[M+Na-2H]- 439.99527 186.4
[M]+ 419.02005 188.2
[M]- 419.02115 188.2
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.