CID 112384

Einecs 274-396-0

Structural Information

Molecular Formula
C26H21Cl2N9O4S
SMILES
CC1=C(C(=CC=C1)Cl)N2C(=O)C(C(=N2)C)N=NC3=C(C=CC(=C3)NC4=NC(=NC(=N4)NC5=CC=CC=C5)Cl)S(=O)(=O)O
InChI
InChI=1S/C26H21Cl2N9O4S/c1-14-7-6-10-18(27)22(14)37-23(38)21(15(2)36-37)35-34-19-13-17(11-12-20(19)42(39,40)41)30-26-32-24(28)31-25(33-26)29-16-8-4-3-5-9-16/h3-13,21H,1-2H3,(H,39,40,41)(H2,29,30,31,32,33)
InChIKey
BSXNHBQXAYAONA-UHFFFAOYSA-N
Compound name
4-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[[1-(2-chloro-6-methylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

625.0814 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.08868 240.8
[M+Na]+ 648.07062 255.8
[M+NH4]+ 643.11522 243.7
[M+K]+ 664.04456 248.7
[M-H]- 624.07412 248.5
[M+Na-2H]- 646.05607 251.0
[M]+ 625.08085 245.9
[M]- 625.08195 245.9
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.