CID 105673

67815-65-0

Structural Information

Molecular Formula
C13H12ClN3O6S2
SMILES
C1=CC(=CC=C1NCS(=O)(=O)O)N=NC2=C(C=CC(=C2)S(=O)(=O)O)Cl
InChI
InChI=1S/C13H12ClN3O6S2/c14-12-6-5-11(25(21,22)23)7-13(12)17-16-10-3-1-9(2-4-10)15-8-24(18,19)20/h1-7,15H,8H2,(H,18,19,20)(H,21,22,23)
InChIKey
AWMKYVHXBRYAIP-UHFFFAOYSA-N
Compound name
4-chloro-3-[[4-(sulfomethylamino)phenyl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.9856 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.99288 185.3
[M+Na]+ 427.97482 192.7
[M-H]- 403.97832 191.8
[M+NH4]+ 423.01942 196.0
[M+K]+ 443.94876 186.4
[M+H-H2O]+ 387.98286 178.3
[M+HCOO]- 449.98380 196.3
[M+CH3COO]- 463.99945 218.8
[M+Na-2H]- 425.96027 192.2
[M]+ 404.98505 191.2
[M]- 404.98615 191.2
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.