CID 83235587

2-(methylsulfonyl)-5-nitrobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

244.9994 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.00668 144.8
[M+Na]+ 267.98862 152.5
[M-H]- 243.99212 147.9
[M+NH4]+ 263.03322 160.8
[M+K]+ 283.96256 146.1
[M+H-H2O]+ 227.99666 143.8
[M+HCOO]- 289.99760 162.6
[M+CH3COO]- 304.01325 179.3
[M+Na-2H]- 265.97407 150.6
[M]+ 244.99885 145.9
[M]- 244.99995 145.9
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

patents stripe