CID 73089

2-amino-4-(3,5-diacetylphenyl)imino-1,4-dihydro-1,6-dimethylpyrimidine

Structural Information

Molecular Formula
C16H18N4O2
SMILES
CC1=CC(=NC2=CC(=CC(=C2)C(=O)C)C(=O)C)N=C(N1C)N
InChI
InChI=1S/C16H18N4O2/c1-9-5-15(19-16(17)20(9)4)18-14-7-12(10(2)21)6-13(8-14)11(3)22/h5-8H,1-4H3,(H2,17,18,19)
InChIKey
ZXIPHGZDAXPXBX-UHFFFAOYSA-N
Compound name
1-[3-acetyl-5-[(2-amino-1,6-dimethylpyrimidin-4-ylidene)amino]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

17
References

46
Patents

298.14297 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.150246 170.7
[M+Na]+ 321.132188 180.0
[M-H]- 297.135694 176.8
[M+NH4]+ 316.176793 183.6
[M+K]+ 337.106128 176.1
[M+H-H2O]+ 281.140230 161.3
[M+HCOO]- 343.141171 193.6
[M+CH3COO]- 357.156821 214.2
[M+Na-2H]- 319.117636 172.1
[M]+ 298.14242142 172.4
[M]- 298.14351858 172.4
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

patents stripe