CID 133110

Cni h1594

Structural Information

Molecular Formula
C13H14N4O
SMILES
CC1=CC(=NC(=N1)N)NC2=CC=CC(=C2)C(=O)C
InChI
InChI=1S/C13H14N4O/c1-8-6-12(17-13(14)15-8)16-11-5-3-4-10(7-11)9(2)18/h3-7H,1-2H3,(H3,14,15,16,17)
InChIKey
ADTBYKSPVPWUCT-UHFFFAOYSA-N
Compound name
1-[3-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

242.11676 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.12404 155.7
[M+Na]+ 265.10598 163.9
[M-H]- 241.10948 160.0
[M+NH4]+ 260.15058 169.8
[M+K]+ 281.07992 159.7
[M+H-H2O]+ 225.11402 146.7
[M+HCOO]- 287.11496 178.6
[M+CH3COO]- 301.13061 199.3
[M+Na-2H]- 263.09143 160.9
[M]+ 242.11621 154.4
[M]- 242.11731 154.4
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