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

23
Patents

245.0358 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.04308 148.6
[M+Na]+ 268.02502 155.9
[M-H]- 244.02852 152.6
[M+NH4]+ 263.06962 165.8
[M+K]+ 283.99896 155.1
[M+H-H2O]+ 228.03306 142.4
[M+HCOO]- 290.03400 166.8
[M+CH3COO]- 304.04965 191.1
[M+Na-2H]- 266.01047 152.3
[M]+ 245.03525 153.5
[M]- 245.03635 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