CID 135493647

172701-55-2

Structural Information

Molecular Formula
C20H21ClN8O2S
SMILES
CN(C)C1=CC=C(C=C1)N=NC2=C(C(=NN2C3=CC(=CC=C3)Cl)C(=O)NNC(=S)N)OC
InChI
InChI=1S/C20H21ClN8O2S/c1-28(2)14-9-7-13(8-10-14)23-24-18-17(31-3)16(19(30)25-26-20(22)32)27-29(18)15-6-4-5-12(21)11-15/h4-11H,1-3H3,(H,25,30)(H3,22,26,32)
InChIKey
FPWUNFNAXXSNIW-UHFFFAOYSA-N
Compound name
[[1-(3-chlorophenyl)-5-[[4-(dimethylamino)phenyl]diazenyl]-4-methoxypyrazole-3-carbonyl]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.11966 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.12694 209.5
[M+Na]+ 495.10888 218.2
[M+NH4]+ 490.15348 214.1
[M+K]+ 511.08282 212.8
[M-H]- 471.11238 216.3
[M+Na-2H]- 493.09433 216.9
[M]+ 472.11911 212.8
[M]- 472.12021 212.8
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.