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

67
Patents

244.9994 Da
Monoisotopic Mass

0.5
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

No literature data available for this compound.

Patent stripe

patents stripe