CID 416396

Nsc78677

Structural Information

Molecular Formula
C23H20N6O9S3
SMILES
CC1=C(C=CC(=C1)N=NC2=CC(=C(C=C2N)N)S(=O)(=O)O)N=NC3=CC4=C(C=C(C=C4C=C3)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C23H20N6O9S3/c1-12-6-14(26-29-21-11-23(41(36,37)38)19(25)10-18(21)24)4-5-20(12)28-27-15-3-2-13-7-16(39(30,31)32)9-22(17(13)8-15)40(33,34)35/h2-11H,24-25H2,1H3,(H,30,31,32)(H,33,34,35)(H,36,37,38)
InChIKey
BUWNKUMEJMTSRK-UHFFFAOYSA-N
Compound name
7-[[4-[(2,4-diamino-5-sulfophenyl)diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.0454 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.05268 234.3
[M+Na]+ 643.03462 237.3
[M-H]- 619.03812 240.6
[M+NH4]+ 638.07922 233.9
[M+K]+ 659.00856 231.7
[M+H-H2O]+ 603.04266 223.6
[M+HCOO]- 665.04360 242.7
[M+CH3COO]- 679.05925 270.6
[M+Na-2H]- 641.02007 265.7
[M]+ 620.04485 278.1
[M]- 620.04595 278.1
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.