CID 386802

Nsc679510

Structural Information

Molecular Formula
C21H21N5O2
SMILES
CC1=CC(=CC=C1)N=NC2=C(N(N=C2C)C(=O)CC(=O)NC3=CC=CC=C3)C
InChI
InChI=1S/C21H21N5O2/c1-14-8-7-11-18(12-14)23-24-21-15(2)25-26(16(21)3)20(28)13-19(27)22-17-9-5-4-6-10-17/h4-12H,13H2,1-3H3,(H,22,27)
InChIKey
KXGQCHXNZPKUFM-UHFFFAOYSA-N
Compound name
3-[3,5-dimethyl-4-[(3-methylphenyl)diazenyl]pyrazol-1-yl]-3-oxo-N-phenylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.16953 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.17681 191.2
[M+Na]+ 398.15875 197.8
[M-H]- 374.16225 201.8
[M+NH4]+ 393.20335 202.5
[M+K]+ 414.13269 193.8
[M+H-H2O]+ 358.16679 179.7
[M+HCOO]- 420.16773 217.7
[M+CH3COO]- 434.18338 230.1
[M+Na-2H]- 396.14420 192.9
[M]+ 375.16898 194.3
[M]- 375.17008 194.3
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.