CID 135524736

2-(4-chloroanilino)-4-[(2,6-difluorophenyl)methyl]-5-methyl-1h-pyrimidin-6-one

Structural Information

Molecular Formula
C18H14ClF2N3O
SMILES
CC1=C(N=C(NC1=O)NC2=CC=C(C=C2)Cl)CC3=C(C=CC=C3F)F
InChI
InChI=1S/C18H14ClF2N3O/c1-10-16(9-13-14(20)3-2-4-15(13)21)23-18(24-17(10)25)22-12-7-5-11(19)6-8-12/h2-8H,9H2,1H3,(H2,22,23,24,25)
InChIKey
JRMHCFYAQRNXHX-UHFFFAOYSA-N
Compound name
2-(4-chloroanilino)-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

361.07935 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.08663 181.7
[M+Na]+ 384.06857 193.2
[M-H]- 360.07207 185.7
[M+NH4]+ 379.11317 191.9
[M+K]+ 400.04251 183.8
[M+H-H2O]+ 344.07661 170.2
[M+HCOO]- 406.07755 196.3
[M+CH3COO]- 420.09320 191.6
[M+Na-2H]- 382.05402 183.9
[M]+ 361.07880 181.4
[M]- 361.07990 181.4
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

No patent data available for this compound.