CID 3330658

618091-72-8

Structural Information

Molecular Formula
C17H14ClN3O
SMILES
CC1=CC=CC=C1N2C(=C(C=N2)C(=O)C3=CC=CC=C3Cl)N
InChI
InChI=1S/C17H14ClN3O/c1-11-6-2-5-9-15(11)21-17(19)13(10-20-21)16(22)12-7-3-4-8-14(12)18/h2-10H,19H2,1H3
InChIKey
FTNPDUXOSHSLCU-UHFFFAOYSA-N
Compound name
[5-amino-1-(2-methylphenyl)pyrazol-4-yl]-(2-chlorophenyl)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 172.1
[M+Na]+ 334.07177 182.1
[M-H]- 310.07527 179.6
[M+NH4]+ 329.11637 186.2
[M+K]+ 350.04571 175.0
[M+H-H2O]+ 294.07981 162.9
[M+HCOO]- 356.08075 190.0
[M+CH3COO]- 370.09640 183.6
[M+Na-2H]- 332.05722 173.1
[M]+ 311.08200 173.7
[M]- 311.08310 173.7
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.