CID 66656

90-31-3

Structural Information

Molecular Formula
C10H9ClN2O
SMILES
CC1=NN(C(=O)C1)C2=CC(=CC=C2)Cl
InChI
InChI=1S/C10H9ClN2O/c1-7-5-10(14)13(12-7)9-4-2-3-8(11)6-9/h2-4,6H,5H2,1H3
InChIKey
RIOMUJXIGYZENC-UHFFFAOYSA-N
Compound name
2-(3-chlorophenyl)-5-methyl-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

140
Patents

208.04034 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.047616 142.2
[M+Na]+ 231.029558 153.2
[M-H]- 207.033064 146.7
[M+NH4]+ 226.074163 161.3
[M+K]+ 247.003498 148.5
[M+H-H2O]+ 191.037600 135.0
[M+HCOO]- 253.038541 160.2
[M+CH3COO]- 267.054191 184.0
[M+Na-2H]- 229.015006 146.0
[M]+ 208.03979142 143.9
[M]- 208.04088858 143.9
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