CID 3778

Propyphenazone

Structural Information

Molecular Formula
C14H18N2O
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(C)C
InChI
InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3
InChIKey
PXWLVJLKJGVOKE-UHFFFAOYSA-N
Compound name
1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

183
References

6585
Patents

230.1419 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.14918 151.5
[M+Na]+ 253.13112 161.9
[M-H]- 229.13462 156.7
[M+NH4]+ 248.17572 169.5
[M+K]+ 269.10506 158.3
[M+H-H2O]+ 213.13916 143.9
[M+HCOO]- 275.14010 173.5
[M+CH3COO]- 289.15575 194.0
[M+Na-2H]- 251.11657 153.1
[M]+ 230.14135 154.2
[M]- 230.14245 154.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe