CID 366581

Nsc635207

Structural Information

Molecular Formula
C15H13NO7S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)CC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C15H13NO7S/c1-23-12-4-6-13(7-5-12)24(21,22)9-11-3-2-10(15(17)18)8-14(11)16(19)20/h2-8H,9H2,1H3,(H,17,18)
InChIKey
PQJXNANDUHDKQO-UHFFFAOYSA-N
Compound name
4-[(4-methoxyphenyl)sulfonylmethyl]-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.04126 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.04854 174.5
[M+Na]+ 374.03048 180.4
[M-H]- 350.03398 180.2
[M+NH4]+ 369.07508 185.6
[M+K]+ 390.00442 173.0
[M+H-H2O]+ 334.03852 171.2
[M+HCOO]- 396.03946 191.5
[M+CH3COO]- 410.05511 199.9
[M+Na-2H]- 372.01593 179.4
[M]+ 351.04071 177.1
[M]- 351.04181 177.1
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.