CID 3038283

Brn 0798582

Structural Information

Molecular Formula
C15H17N3O
SMILES
CC\1=NN(C(=O)/C1=C\N2CCCC2)C3=CC=CC=C3
InChI
InChI=1S/C15H17N3O/c1-12-14(11-17-9-5-6-10-17)15(19)18(16-12)13-7-3-2-4-8-13/h2-4,7-8,11H,5-6,9-10H2,1H3/b14-11-
InChIKey
WHNGAXRFVNWKEE-KAMYIIQDSA-N
Compound name
(4Z)-5-methyl-2-phenyl-4-(pyrrolidin-1-ylmethylidene)pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.13716 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.14444 160.3
[M+Na]+ 278.12638 167.9
[M-H]- 254.12988 166.2
[M+NH4]+ 273.17098 176.5
[M+K]+ 294.10032 163.3
[M+H-H2O]+ 238.13442 150.8
[M+HCOO]- 300.13536 179.6
[M+CH3COO]- 314.15101 171.7
[M+Na-2H]- 276.11183 159.1
[M]+ 255.13661 157.2
[M]- 255.13771 157.2
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.