CID 172077

67990-28-7

Structural Information

Molecular Formula
C24H18N4O11S3
SMILES
C1=CC=C2C(=C1)C(=CC(=C2N)N=NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)[N+](=O)[O-])S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C24H18N4O11S3/c25-24-19-4-2-1-3-18(19)23(42(37,38)39)13-20(24)27-26-16-9-7-14(21(11-16)40(31,32)33)5-6-15-8-10-17(28(29)30)12-22(15)41(34,35)36/h1-13H,25H2,(H,31,32,33)(H,34,35,36)(H,37,38,39)
InChIKey
KMGPTWVULHDAFC-UHFFFAOYSA-N
Compound name
4-amino-3-[[4-[2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

634.0134 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.02068 232.8
[M+Na]+ 657.00262 232.2
[M-H]- 633.00612 236.9
[M+NH4]+ 652.04722 229.8
[M+K]+ 672.97656 221.8
[M+H-H2O]+ 617.01066 226.3
[M+HCOO]- 679.01160 237.0
[M+CH3COO]- 693.02725 252.4
[M+Na-2H]- 654.98807 253.9
[M]+ 634.01285 231.9
[M]- 634.01395 231.9
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.