CID 136029255

Dtxsid901334982

Structural Information

Molecular Formula
C27H23Cl2N9O4S
SMILES
CCN(C1=CC=CC=C1)C2=NC(=NC(=N2)NC3=CC(=C(C=C3)S(=O)(=O)O)N=NC4=C(NN(C4=O)C5=CC=CC=C5Cl)C)Cl
InChI
InChI=1S/C27H23Cl2N9O4S/c1-3-37(18-9-5-4-6-10-18)27-32-25(29)31-26(33-27)30-17-13-14-22(43(40,41)42)20(15-17)34-35-23-16(2)36-38(24(23)39)21-12-8-7-11-19(21)28/h4-15,36H,3H2,1-2H3,(H,40,41,42)(H,30,31,32,33)
InChIKey
RXIKUTFDLLWNCB-UHFFFAOYSA-N
Compound name
4-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-2-[[2-(2-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

639.0971 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.10438 242.6
[M+Na]+ 662.08632 251.0
[M-H]- 638.08982 254.5
[M+NH4]+ 657.13092 240.0
[M+K]+ 678.06026 243.4
[M+H-H2O]+ 622.09436 229.9
[M+HCOO]- 684.09530 249.9
[M+CH3COO]- 698.11095 247.7
[M+Na-2H]- 660.07177 245.2
[M]+ 639.09655 250.9
[M]- 639.09765 250.9
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.