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 169.1
[M+Na]+ 314.12640 178.0
[M-H]- 290.12990 176.8
[M+NH4]+ 309.17100 183.2
[M+K]+ 330.10034 172.3
[M+H-H2O]+ 274.13444 159.5
[M+HCOO]- 336.13538 191.4
[M+CH3COO]- 350.15103 180.8
[M+Na-2H]- 312.11185 170.2
[M]+ 291.13663 168.9
[M]- 291.13773 168.9
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.