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 242.9
[M+Na]+ 648.07062 252.1
[M-H]- 624.07412 254.8
[M+NH4]+ 643.11522 241.1
[M+K]+ 664.04456 244.2
[M+H-H2O]+ 608.07866 230.3
[M+HCOO]- 670.07960 250.0
[M+CH3COO]- 684.09525 248.3
[M+Na-2H]- 646.05607 244.9
[M]+ 625.08085 250.4
[M]- 625.08195 250.4
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.