CID 12081157

Ec 424-870-1

Structural Information

Molecular Formula
C14H16N4O9S3
SMILES
C1=CC(=CC=C1N=NC2=CC(=C(C=C2N)N)S(=O)(=O)O)S(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1S/C14H16N4O9S3/c15-11-7-12(16)14(29(21,22)23)8-13(11)18-17-9-1-3-10(4-2-9)28(19,20)6-5-27-30(24,25)26/h1-4,7-8H,5-6,15-16H2,(H,21,22,23)(H,24,25,26)
InChIKey
UDNJZJOGKPSADD-UHFFFAOYSA-N
Compound name
2,4-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

12
Patents

480.00793 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.01521 203.5
[M+Na]+ 502.99715 206.8
[M-H]- 479.00065 205.6
[M+NH4]+ 498.04175 207.6
[M+K]+ 518.97109 200.0
[M+H-H2O]+ 463.00519 193.9
[M+HCOO]- 525.00613 210.7
[M+CH3COO]- 539.02178 234.6
[M+Na-2H]- 500.98260 212.2
[M]+ 480.00738 205.3
[M]- 480.00848 205.3
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