CID 51508

72020-11-2

Structural Information

Molecular Formula
C15H13ClN2O6S
SMILES
C1=CC(=CC=C1CCC2=C(C=C(C=C2S(=O)(=O)N)C(=O)O)[N+](=O)[O-])Cl
InChI
InChI=1S/C15H13ClN2O6S/c16-11-4-1-9(2-5-11)3-6-12-13(18(21)22)7-10(15(19)20)8-14(12)25(17,23)24/h1-2,4-5,7-8H,3,6H2,(H,19,20)(H2,17,23,24)
InChIKey
GKWAOCARIKELOU-UHFFFAOYSA-N
Compound name
4-[2-(4-chlorophenyl)ethyl]-3-nitro-5-sulfamoylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.01828 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.02556 180.5
[M+Na]+ 407.00750 186.7
[M-H]- 383.01100 185.7
[M+NH4]+ 402.05210 190.9
[M+K]+ 422.98144 177.2
[M+H-H2O]+ 367.01554 178.5
[M+HCOO]- 429.01648 193.1
[M+CH3COO]- 443.03213 207.0
[M+Na-2H]- 404.99295 183.8
[M]+ 384.01773 182.7
[M]- 384.01883 182.7
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.