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]+ 330.08040 174.7
[M+Na]+ 352.06234 185.7
[M-H]- 328.06584 181.2
[M+NH4]+ 347.10694 188.3
[M+K]+ 368.03628 178.1
[M+H-H2O]+ 312.07038 164.8
[M+HCOO]- 374.07132 191.6
[M+CH3COO]- 388.08697 186.0
[M+Na-2H]- 350.04779 174.4
[M]+ 329.07257 175.7
[M]- 329.07367 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.