CID 135993880

71735-63-2

Structural Information

Molecular Formula
C30H20Cl3N9O12S3
SMILES
C1=CC(=CC(=C1)N=NC2=CC=CC(=C2)NC3=C(C(=NC(=N3)Cl)Cl)Cl)C(N=NC4=C(C=C(C=C4)S(=O)(=O)O)C(=O)O)N=NC5=C(C(=CC(=C5)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C30H20Cl3N9O12S3/c31-24-26(32)35-30(33)36-28(24)34-15-4-2-6-17(10-15)38-37-16-5-1-3-14(9-16)27(41-39-21-8-7-18(55(46,47)48)11-20(21)29(44)45)42-40-22-12-19(56(49,50)51)13-23(25(22)43)57(52,53)54/h1-13,27,43H,(H,44,45)(H,34,35,36)(H,46,47,48)(H,49,50,51)(H,52,53,54)
InChIKey
DQOBOBUYELKPJT-UHFFFAOYSA-N
Compound name
2-[[[(2-hydroxy-3,5-disulfophenyl)diazenyl]-[3-[[3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]diazenyl]phenyl]methyl]diazenyl]-5-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

898.9459 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 899.95318 236.1
[M+Na]+ 921.93512 248.5
[M-H]- 897.93862 239.2
[M+NH4]+ 916.97972 242.4
[M+K]+ 937.90906 234.8
[M+H-H2O]+ 881.94316 221.9
[M+HCOO]- 943.94410 243.8
[M+CH3COO]- 957.95975 247.1
[M+Na-2H]- 919.92057 264.1
[M]+ 898.94535 276.9
[M]- 898.94645 276.9
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.