CID 184292

110964-79-9

Structural Information

Molecular Formula
C8H7NO6S
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C8H7NO6S/c1-16(14,15)5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)
InChIKey
QNOUABMNRMROSL-UHFFFAOYSA-N
Compound name
4-methylsulfonyl-2-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

6
References

241
Patents

244.9994 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.00668 145.3
[M+Na]+ 267.98862 155.9
[M+NH4]+ 263.03322 150.8
[M+K]+ 283.96256 154.3
[M-H]- 243.99212 145.1
[M+Na-2H]- 265.97407 148.8
[M]+ 244.99885 146.8
[M]- 244.99995 146.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe