CID 3366440

618091-21-7

Structural Information

Molecular Formula
C18H17N3O2
SMILES
CC1=CC=CC=C1C(=O)C2=C(N(N=C2)C3=CC=C(C=C3)OC)N
InChI
InChI=1S/C18H17N3O2/c1-12-5-3-4-6-15(12)17(22)16-11-20-21(18(16)19)13-7-9-14(23-2)10-8-13/h3-11H,19H2,1-2H3
InChIKey
MEEODLXFCGIZPT-UHFFFAOYSA-N
Compound name
[5-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-(2-methylphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.13208 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.139356 172.1
[M+Na]+ 330.121298 180.8
[M-H]- 306.124804 179.8
[M+NH4]+ 325.165903 185.4
[M+K]+ 346.095238 175.8
[M+H-H2O]+ 290.129340 162.3
[M+HCOO]- 352.130281 194.6
[M+CH3COO]- 366.145931 208.2
[M+Na-2H]- 328.106746 173.3
[M]+ 307.13153142 173.2
[M]- 307.13262858 173.2
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.