CID 97937346

Monalazone disodium

Structural Information

Molecular Formula
C7H6ClNO4S
SMILES
C1=CC(=CC=C1C(=O)O)S(=NCl)(=O)O
InChI
InChI=1S/C7H6ClNO4S/c8-9-14(12,13)6-3-1-5(2-4-6)7(10)11/h1-4H,(H,10,11)(H,9,12,13)
InChIKey
QBKNWJIRDVJZLB-UHFFFAOYSA-N
Compound name
4-(N-chloro-S-hydroxysulfonimidoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

234.97061 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.97789 142.7
[M+Na]+ 257.95983 151.7
[M-H]- 233.96333 145.8
[M+NH4]+ 253.00443 160.7
[M+K]+ 273.93377 147.5
[M+H-H2O]+ 217.96787 138.4
[M+HCOO]- 279.96881 156.4
[M+CH3COO]- 293.98446 182.7
[M+Na-2H]- 255.94528 147.4
[M]+ 234.97006 146.0
[M]- 234.97116 146.0
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.