CID 53346507

93348-22-2

Structural Information

Molecular Formula
C17H16N4O
SMILES
CC1=CC2=C(C=C1C3=CC(=CC=C3)C(=O)C)N=C(N=C2N)N
InChI
InChI=1S/C17H16N4O/c1-9-6-14-15(20-17(19)21-16(14)18)8-13(9)12-5-3-4-11(7-12)10(2)22/h3-8H,1-2H3,(H4,18,19,20,21)
InChIKey
OCMSAMCSELNFPL-UHFFFAOYSA-N
Compound name
1-[3-(2,4-diamino-6-methylquinazolin-7-yl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

3
Patents

292.13242 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.13970 170.9
[M+Na]+ 315.12164 180.5
[M-H]- 291.12514 175.9
[M+NH4]+ 310.16624 184.0
[M+K]+ 331.09558 174.6
[M+H-H2O]+ 275.12968 161.5
[M+HCOO]- 337.13062 191.4
[M+CH3COO]- 351.14627 181.8
[M+Na-2H]- 313.10709 174.7
[M]+ 292.13187 169.6
[M]- 292.13297 169.6
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