CID 175277

72927-91-4

Structural Information

Molecular Formula
C22H18ClN7O10S3
SMILES
COC1=C(C=CC(=C1)N=NC2=CC(=CC=C2)S(=O)(=O)O)NC3=NC(=NC(=N3)Cl)NC4=C(C=CC(=C4)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C22H18ClN7O10S3/c1-40-18-10-13(30-29-12-3-2-4-14(9-12)41(31,32)33)5-7-16(18)24-21-26-20(23)27-22(28-21)25-17-11-15(42(34,35)36)6-8-19(17)43(37,38)39/h2-11H,1H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H2,24,25,26,27,28)
InChIKey
XPEAKJKZBBDZFA-UHFFFAOYSA-N
Compound name
2-[[4-chloro-6-[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

670.9966 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.00388 237.0
[M+Na]+ 693.98582 240.7
[M-H]- 669.98932 242.9
[M+NH4]+ 689.03042 231.1
[M+K]+ 709.95976 233.9
[M+H-H2O]+ 653.99386 227.8
[M+HCOO]- 715.99480 237.9
[M+CH3COO]- 730.01045 265.5
[M+Na-2H]- 691.97127 239.4
[M]+ 670.99605 242.5
[M]- 670.99715 242.5
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.