CID 165359876

Dtxsid901335011

Structural Information

Molecular Formula
C23H18ClN9O12S3
SMILES
C1=CC(/C(=C(/N=NC2=C(C=C(C=C2)NC3=NC(=NC(=N3)N)Cl)C(=O)O)\N=NC4=C(C(=CC(=C4)S(=O)(=O)O)S(=O)(=O)O)O)/C=C1)S(=O)(=O)O
InChI
InChI=1S/C23H18ClN9O12S3/c24-21-27-22(25)29-23(28-21)26-10-5-6-14(13(7-10)20(35)36)30-32-19(12-3-1-2-4-16(12)47(40,41)42)33-31-15-8-11(46(37,38)39)9-17(18(15)34)48(43,44)45/h1-9,16,34H,(H,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H3,25,26,27,28,29)/b19-12-,32-30?,33-31?
InChIKey
GHTJMUCODCMEDM-KFWXRUBPSA-N
Compound name
5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[[(Z)-[(2-hydroxy-3,5-disulfophenyl)diazenyl]-(6-sulfocyclohexa-2,4-dien-1-ylidene)methyl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

742.99255 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.99983 232.4
[M+Na]+ 765.98177 242.2
[M-H]- 741.98527 231.4
[M+NH4]+ 761.02637 236.6
[M+K]+ 781.95571 229.3
[M+H-H2O]+ 725.98981 216.6
[M+HCOO]- 787.99075 238.1
[M+CH3COO]- 802.00640 241.7
[M+Na-2H]- 763.96722 253.7
[M]+ 742.99200 267.0
[M]- 742.99310 267.0
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.