CID 172768

71257-86-8

Structural Information

Molecular Formula
C27H22ClN7O10S3
SMILES
CC1=CC(=C(C=C1S(=O)(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC4=NC(=NC(=N4)Cl)N(C)C5=CC=CC=C5)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C27H22ClN7O10S3/c1-14-10-21(47(40,41)42)19(13-20(14)46(37,38)39)33-34-23-22(48(43,44)45)12-15-11-16(8-9-18(15)24(23)36)29-26-30-25(28)31-27(32-26)35(2)17-6-4-3-5-7-17/h3-13,36H,1-2H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,29,30,31,32)
InChIKey
JRHJJCWCCUZMDJ-UHFFFAOYSA-N
Compound name
2-[[6-[[4-chloro-6-(N-methylanilino)-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

735.0279 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.03518 232.8
[M+Na]+ 758.01712 246.1
[M-H]- 734.02062 232.4
[M+NH4]+ 753.06172 238.2
[M+K]+ 773.99106 229.5
[M+H-H2O]+ 718.02516 217.8
[M+HCOO]- 780.02610 239.8
[M+CH3COO]- 794.04175 280.1
[M+Na-2H]- 756.00257 250.7
[M]+ 735.02735 270.0
[M]- 735.02845 270.0
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.