CID 161424

23532-29-8

Structural Information

Molecular Formula
C25H18ClN7O10S3
SMILES
C1=CC=C(C(=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC4=NC(=NC(=N4)NC5=CC(=CC=C5)S(=O)(=O)O)Cl)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C25H18ClN7O10S3/c26-23-29-24(27-14-4-3-5-16(12-14)44(35,36)37)31-25(30-23)28-15-8-9-17-13(10-15)11-20(46(41,42)43)21(22(17)34)33-32-18-6-1-2-7-19(18)45(38,39)40/h1-12,34H,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H2,27,28,29,30,31)
InChIKey
OESIUMNLKPTFPZ-UHFFFAOYSA-N
Compound name
7-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

706.9966 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.00388 229.4
[M+Na]+ 729.98582 242.4
[M-H]- 705.98932 227.8
[M+NH4]+ 725.03042 234.3
[M+K]+ 745.95976 227.2
[M+H-H2O]+ 689.99386 214.3
[M+HCOO]- 751.99480 236.0
[M+CH3COO]- 766.01045 271.6
[M+Na-2H]- 727.97127 245.4
[M]+ 706.99605 263.8
[M]- 706.99715 263.8
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.