CID 3376442

618092-06-1

Structural Information

Molecular Formula
C17H13ClFN3O
SMILES
CC1=CC=CC=C1C(=O)C2=C(N(N=C2)C3=CC(=C(C=C3)F)Cl)N
InChI
InChI=1S/C17H13ClFN3O/c1-10-4-2-3-5-12(10)16(23)13-9-21-22(17(13)20)11-6-7-15(19)14(18)8-11/h2-9H,20H2,1H3
InChIKey
IPGLKVWKNFLOIC-UHFFFAOYSA-N
Compound name
[5-amino-1-(3-chloro-4-fluorophenyl)pyrazol-4-yl]-(2-methylphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.07312 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.080396 174.7
[M+Na]+ 352.062338 185.7
[M-H]- 328.065844 181.2
[M+NH4]+ 347.106943 188.3
[M+K]+ 368.036278 178.1
[M+H-H2O]+ 312.070380 164.8
[M+HCOO]- 374.071321 191.6
[M+CH3COO]- 388.086971 186.0
[M+Na-2H]- 350.047786 174.4
[M]+ 329.07257142 175.7
[M]- 329.07366858 175.7
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.