CID 22397439

3-methanesulfonyl-5-nitrobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

79
Patents

244.9994 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.006676 144.8
[M+Na]+ 267.988618 152.5
[M-H]- 243.992124 147.9
[M+NH4]+ 263.033223 160.8
[M+K]+ 283.962558 146.1
[M+H-H2O]+ 227.996660 143.8
[M+HCOO]- 289.997601 162.6
[M+CH3COO]- 304.013251 179.3
[M+Na-2H]- 265.974066 150.6
[M]+ 244.99885142 145.9
[M]- 244.99994858 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