CID 4101072

618091-75-1

Structural Information

Molecular Formula
C18H17N3O
SMILES
CC1=CC=CC=C1C(=O)C2=C(N(N=C2)C3=CC=CC=C3C)N
InChI
InChI=1S/C18H17N3O/c1-12-7-3-5-9-14(12)17(22)15-11-20-21(18(15)19)16-10-6-4-8-13(16)2/h3-11H,19H2,1-2H3
InChIKey
VYKPITMHNIYJIU-UHFFFAOYSA-N
Compound name
[5-amino-1-(2-methylphenyl)pyrazol-4-yl]-(2-methylphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.13718 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.14446 169.8
[M+Na]+ 314.12640 184.6
[M+NH4]+ 309.17100 177.4
[M+K]+ 330.10034 179.0
[M-H]- 290.12990 175.4
[M+Na-2H]- 312.11185 179.2
[M]+ 291.13663 173.5
[M]- 291.13773 173.5
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.