CID 3038062

Brn 0617809

Structural Information

Molecular Formula
C15H17N3O2
SMILES
CC\1=NN(C(=O)/C1=C\N2CCOCC2)C3=CC=CC=C3
InChI
InChI=1S/C15H17N3O2/c1-12-14(11-17-7-9-20-10-8-17)15(19)18(16-12)13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3/b14-11-
InChIKey
ZITDFRFPRRUJBQ-KAMYIIQDSA-N
Compound name
(4Z)-5-methyl-4-(morpholin-4-ylmethylidene)-2-phenylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.13208 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.13936 164.2
[M+Na]+ 294.12130 170.9
[M-H]- 270.12480 170.0
[M+NH4]+ 289.16590 176.3
[M+K]+ 310.09524 167.3
[M+H-H2O]+ 254.12934 153.9
[M+HCOO]- 316.13028 180.4
[M+CH3COO]- 330.14593 174.6
[M+Na-2H]- 292.10675 165.3
[M]+ 271.13153 160.6
[M]- 271.13263 160.6
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.