CID 99120486

Unii-158lq9wj3g

Structural Information

Molecular Formula
C23H22Cl2N8O5S
SMILES
CC1=C(C(=CC=C1)Cl)N2C(=O)[C@@H](C(=N2)C)N=NC3=C(C=CC(=C3)NC4=NC(=NC(=N4)Cl)OC(C)C)S(=O)(=O)O
InChI
InChI=1S/C23H22Cl2N8O5S/c1-11(2)38-23-28-21(25)27-22(29-23)26-14-8-9-17(39(35,36)37)16(10-14)30-31-18-13(4)32-33(20(18)34)19-12(3)6-5-7-15(19)24/h5-11,18H,1-4H3,(H,35,36,37)(H,26,27,28,29)/t18-/m1/s1
InChIKey
MBHGUVULSNCWKZ-GOSISDBHSA-N
Compound name
2-[[(4R)-1-(2-chloro-6-methylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.0811 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.08838 235.2
[M+Na]+ 615.07032 244.6
[M-H]- 591.07382 244.6
[M+NH4]+ 610.11492 235.3
[M+K]+ 631.04426 238.5
[M+H-H2O]+ 575.07836 224.2
[M+HCOO]- 637.07930 240.4
[M+CH3COO]- 651.09495 261.3
[M+Na-2H]- 613.05577 234.3
[M]+ 592.08055 245.3
[M]- 592.08165 245.3
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.