CID 4962542

848290-18-6

Structural Information

Molecular Formula
C9H10ClNO5S
SMILES
CN(OC)S(=O)(=O)C1=C(C=CC(=C1)C(=O)O)Cl
InChI
InChI=1S/C9H10ClNO5S/c1-11(16-2)17(14,15)8-5-6(9(12)13)3-4-7(8)10/h3-5H,1-2H3,(H,12,13)
InChIKey
HWTKERCANIFNSG-UHFFFAOYSA-N
Compound name
4-chloro-3-[methoxy(methyl)sulfamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.99683 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.00411 152.4
[M+Na]+ 301.98605 161.3
[M-H]- 277.98955 157.1
[M+NH4]+ 297.03065 169.5
[M+K]+ 317.95999 158.8
[M+H-H2O]+ 261.99409 147.7
[M+HCOO]- 323.99503 166.3
[M+CH3COO]- 338.01068 196.1
[M+Na-2H]- 299.97150 155.4
[M]+ 278.99628 159.8
[M]- 278.99738 159.8
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

No patent data available for this compound.