CID 4098765

618091-13-7

Structural Information

Molecular Formula
C17H14ClN3O
SMILES
CC1=CC=C(C=C1)N2C(=C(C=N2)C(=O)C3=CC=CC=C3Cl)N
InChI
InChI=1S/C17H14ClN3O/c1-11-6-8-12(9-7-11)21-17(19)14(10-20-21)16(22)13-4-2-3-5-15(13)18/h2-10H,19H2,1H3
InChIKey
AAWAKNAHUCPYOT-UHFFFAOYSA-N
Compound name
[5-amino-1-(4-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]+ 312.089826 172.1
[M+Na]+ 334.071768 182.1
[M-H]- 310.075274 179.6
[M+NH4]+ 329.116373 186.2
[M+K]+ 350.045708 175.0
[M+H-H2O]+ 294.079810 162.9
[M+HCOO]- 356.080751 190.0
[M+CH3COO]- 370.096401 183.6
[M+Na-2H]- 332.057216 173.1
[M]+ 311.08200142 173.7
[M]- 311.08309858 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.