CID 116937

70911-48-7

Structural Information

Molecular Formula
C12H12N3O6PS
SMILES
C1=CC(=CC(=C1)P(=O)(O)O)N=NC2=CC(=C(C=C2)N)S(=O)(=O)O
InChI
InChI=1S/C12H12N3O6PS/c13-11-5-4-9(7-12(11)23(19,20)21)15-14-8-2-1-3-10(6-8)22(16,17)18/h1-7H,13H2,(H2,16,17,18)(H,19,20,21)
InChIKey
CPRZMXDJDARWGH-UHFFFAOYSA-N
Compound name
2-amino-5-[(3-phosphonophenyl)diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.01843 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.02571 171.4
[M+Na]+ 380.00765 177.7
[M-H]- 356.01115 175.5
[M+NH4]+ 375.05225 182.5
[M+K]+ 395.98159 174.7
[M+H-H2O]+ 340.01569 161.0
[M+HCOO]- 402.01663 195.8
[M+CH3COO]- 416.03228 213.1
[M+Na-2H]- 377.99310 175.6
[M]+ 357.01788 172.7
[M]- 357.01898 172.7
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.