CID 386805

Nsc679513

Structural Information

Molecular Formula
C21H20ClN5O2
SMILES
CC1=CC(=CC=C1)N=NC2=C(N(N=C2C)C(=O)CC(=O)NC3=CC=C(C=C3)Cl)C
InChI
InChI=1S/C21H20ClN5O2/c1-13-5-4-6-18(11-13)24-25-21-14(2)26-27(15(21)3)20(29)12-19(28)23-17-9-7-16(22)8-10-17/h4-11H,12H2,1-3H3,(H,23,28)
InChIKey
WETDNQDXTINCGC-UHFFFAOYSA-N
Compound name
N-(4-chlorophenyl)-3-[3,5-dimethyl-4-[(3-methylphenyl)diazenyl]pyrazol-1-yl]-3-oxopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.13055 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.13783 200.4
[M+Na]+ 432.11977 208.6
[M-H]- 408.12327 211.0
[M+NH4]+ 427.16437 211.5
[M+K]+ 448.09371 203.0
[M+H-H2O]+ 392.12781 189.4
[M+HCOO]- 454.12875 222.1
[M+CH3COO]- 468.14440 234.8
[M+Na-2H]- 430.10522 200.5
[M]+ 409.13000 206.2
[M]- 409.13110 206.2
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.