CID 4121384

618091-36-4

Structural Information

Molecular Formula
C17H14ClN3O
SMILES
CC1=CC(=CC=C1)C(=O)C2=C(N(N=C2)C3=CC=C(C=C3)Cl)N
InChI
InChI=1S/C17H14ClN3O/c1-11-3-2-4-12(9-11)16(22)15-10-20-21(17(15)19)14-7-5-13(18)6-8-14/h2-10H,19H2,1H3
InChIKey
GRJHOYGAYIIWHC-UHFFFAOYSA-N
Compound name
[5-amino-1-(4-chlorophenyl)pyrazol-4-yl]-(3-methylphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.08255 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.08983 171.8
[M+Na]+ 334.07177 187.6
[M+NH4]+ 329.11637 179.8
[M+K]+ 350.04571 181.3
[M-H]- 310.07527 177.5
[M+Na-2H]- 332.05722 181.5
[M]+ 311.08200 176.0
[M]- 311.08310 176.0
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.