CID 366582

Nsc635208

Structural Information

Molecular Formula
C14H10ClNO6S
SMILES
C1=CC(=CC=C1S(=O)(=O)CC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-])Cl
InChI
InChI=1S/C14H10ClNO6S/c15-11-3-5-12(6-4-11)23(21,22)8-10-2-1-9(14(17)18)7-13(10)16(19)20/h1-7H,8H2,(H,17,18)
InChIKey
LAMPODJTFBOXBF-UHFFFAOYSA-N
Compound name
4-[(4-chlorophenyl)sulfonylmethyl]-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.99173 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.99901 172.6
[M+Na]+ 377.98095 179.7
[M-H]- 353.98445 178.5
[M+NH4]+ 373.02555 184.7
[M+K]+ 393.95489 170.6
[M+H-H2O]+ 337.98899 171.1
[M+HCOO]- 399.98993 185.4
[M+CH3COO]- 414.00558 198.4
[M+Na-2H]- 375.96640 177.3
[M]+ 354.99118 175.9
[M]- 354.99228 175.9
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.