CID 174778

89923-61-5

Structural Information

Molecular Formula
C30H22N6O12S3
SMILES
C1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)N=NC3=C(C=C(C=C3)N=[N+](C4=CC(=C(C=C4)C=CC5=C(C=C(C=C5)[N+](=O)[O-])S(=O)(=O)O)S(=O)(=O)O)[O-])N
InChI
InChI=1S/C30H22N6O12S3/c31-25-15-20(11-14-27(25)33-32-26-5-1-4-24-23(26)3-2-6-28(24)49(40,41)42)34-35(37)21-12-9-18(29(16-21)50(43,44)45)7-8-19-10-13-22(36(38)39)17-30(19)51(46,47)48/h1-17H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)
InChIKey
YYBNEILVLHWBSA-UHFFFAOYSA-N
Compound name
[3-amino-4-[(5-sulfonaphthalen-1-yl)diazenyl]phenyl]imino-[4-[2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]-oxidoazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

754.0458 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.05308 234.5
[M+Na]+ 777.03502 247.5
[M-H]- 753.03852 242.1
[M+NH4]+ 772.07962 244.1
[M+K]+ 793.00896 237.8
[M+H-H2O]+ 737.04306 223.9
[M+HCOO]- 799.04400 245.6
[M+CH3COO]- 813.05965 267.8
[M+Na-2H]- 775.02047 276.2
[M]+ 754.04525 297.0
[M]- 754.04635 297.0
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.