CID 11970604

Acid yellow 127

Structural Information

Molecular Formula
C26H21Cl2N9O4S
SMILES
CC1=NN(C(=O)C1N=NC2=C(C=CC(=C2)NC3=NC(=NC(=N3)Cl)N(C)C4=CC=CC=C4)S(=O)(=O)O)C5=CC=CC=C5Cl
InChI
InChI=1S/C26H21Cl2N9O4S/c1-15-22(23(38)37(35-15)20-11-7-6-10-18(20)27)34-33-19-14-16(12-13-21(19)42(39,40)41)29-25-30-24(28)31-26(32-25)36(2)17-8-4-3-5-9-17/h3-14,22H,1-2H3,(H,39,40,41)(H,29,30,31,32)
InChIKey
LLOQSJZKKDAGBB-UHFFFAOYSA-N
Compound name
4-[[4-chloro-6-(N-methylanilino)-1,3,5-triazin-2-yl]amino]-2-[[1-(2-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

625.0814 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.08868 237.8
[M+Na]+ 648.07062 252.6
[M+NH4]+ 643.11522 240.9
[M+K]+ 664.04456 245.9
[M-H]- 624.07412 245.7
[M+Na-2H]- 646.05607 248.7
[M]+ 625.08085 242.9
[M]- 625.08195 242.9
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.