CID 50944

70017-14-0

Structural Information

Molecular Formula
C9H11NO5S
SMILES
COC1=CC(=C(C=C1)S(=O)(=O)N)C(=O)OC
InChI
InChI=1S/C9H11NO5S/c1-14-6-3-4-8(16(10,12)13)7(5-6)9(11)15-2/h3-5H,1-2H3,(H2,10,12,13)
InChIKey
XGLLPFHACOWJFC-UHFFFAOYSA-N
Compound name
methyl 5-methoxy-2-sulfamoylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

245.0358 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.043076 149.0
[M+Na]+ 268.025018 157.5
[M-H]- 244.028524 152.8
[M+NH4]+ 263.069623 166.3
[M+K]+ 283.998958 155.8
[M+H-H2O]+ 228.033060 142.9
[M+HCOO]- 290.034001 167.5
[M+CH3COO]- 304.049651 190.2
[M+Na-2H]- 266.010466 152.0
[M]+ 245.03525142 153.8
[M]- 245.03634858 153.8
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