CID 12199811

1-benzyl-1h-pyrazol-3(2h)-one

Structural Information

Molecular Formula
C10H10N2O
SMILES
C1=CC=C(C=C1)CN2C=CC(=O)N2
InChI
InChI=1S/C10H10N2O/c13-10-6-7-12(11-10)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,11,13)
InChIKey
GDYVSJJYOYUODR-UHFFFAOYSA-N
Compound name
2-benzyl-1H-pyrazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

174.07932 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.08660 134.7
[M+Na]+ 197.06854 143.8
[M-H]- 173.07204 137.8
[M+NH4]+ 192.11314 153.3
[M+K]+ 213.04248 139.9
[M+H-H2O]+ 157.07658 127.1
[M+HCOO]- 219.07752 157.6
[M+CH3COO]- 233.09317 148.1
[M+Na-2H]- 195.05399 141.2
[M]+ 174.07877 133.5
[M]- 174.07987 133.5
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