CID 4962473

3-[methoxy(methyl)sulfamoyl]benzoic acid

Structural Information

Molecular Formula
C9H11NO5S
SMILES
CN(OC)S(=O)(=O)C1=CC=CC(=C1)C(=O)O
InChI
InChI=1S/C9H11NO5S/c1-10(15-2)16(13,14)8-5-3-4-7(6-8)9(11)12/h3-6H,1-2H3,(H,11,12)
InChIKey
XSMWWLKSVJQCRJ-UHFFFAOYSA-N
Compound name
3-[methoxy(methyl)sulfamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

245.0358 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.043076 148.6
[M+Na]+ 268.025018 155.9
[M-H]- 244.028524 152.6
[M+NH4]+ 263.069623 165.8
[M+K]+ 283.998958 155.1
[M+H-H2O]+ 228.033060 142.4
[M+HCOO]- 290.034001 166.8
[M+CH3COO]- 304.049651 191.1
[M+Na-2H]- 266.010466 152.3
[M]+ 245.03525142 153.5
[M]- 245.03634858 153.5
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