CID 135415440

882231-37-0

Structural Information

Molecular Formula
C16H17N5O
SMILES
CC1=CC=C(C=C1)NC2=CC(=NN2C3=NC(=CC(=O)N3)C)C
InChI
InChI=1S/C16H17N5O/c1-10-4-6-13(7-5-10)18-14-8-12(3)20-21(14)16-17-11(2)9-15(22)19-16/h4-9,18H,1-3H3,(H,17,19,22)
InChIKey
XIJOBJBWOPBBNG-UHFFFAOYSA-N
Compound name
4-methyl-2-[3-methyl-5-(4-methylanilino)pyrazol-1-yl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

1
Patents

295.1433 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.15058 170.6
[M+Na]+ 318.13252 181.2
[M-H]- 294.13602 175.4
[M+NH4]+ 313.17712 181.7
[M+K]+ 334.10646 174.2
[M+H-H2O]+ 278.14056 160.1
[M+HCOO]- 340.14150 190.9
[M+CH3COO]- 354.15715 181.5
[M+Na-2H]- 316.11797 173.6
[M]+ 295.14275 170.8
[M]- 295.14385 170.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe