CID 3034605

Nsc 168554

Structural Information

Molecular Formula
C13H15N3O
SMILES
CC\1=NN(C(=O)/C1=C\N(C)C)C2=CC=CC=C2
InChI
InChI=1S/C13H15N3O/c1-10-12(9-15(2)3)13(17)16(14-10)11-7-5-4-6-8-11/h4-9H,1-3H3/b12-9-
InChIKey
ZKMQJGARZNSQNV-XFXZXTDPSA-N
Compound name
(4Z)-4-(dimethylaminomethylidene)-5-methyl-2-phenylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.1215 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.12878 151.8
[M+Na]+ 252.11072 160.5
[M-H]- 228.11422 157.8
[M+NH4]+ 247.15532 169.6
[M+K]+ 268.08466 157.5
[M+H-H2O]+ 212.11876 143.3
[M+HCOO]- 274.11970 175.4
[M+CH3COO]- 288.13535 196.0
[M+Na-2H]- 250.09617 154.4
[M]+ 229.12095 152.6
[M]- 229.12205 152.6
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.