CID 135482806

Nsc684969

Structural Information

Molecular Formula
C18H13N3O2
SMILES
COC1=CC=C(C=C1)/C=C(/C#N)\C2=NC3=CC=CC=C3C(=O)N2
InChI
InChI=1S/C18H13N3O2/c1-23-14-8-6-12(7-9-14)10-13(11-19)17-20-16-5-3-2-4-15(16)18(22)21-17/h2-10H,1H3,(H,20,21,22)/b13-10-
InChIKey
SRNGRTQASASQIG-RAXLEYEMSA-N
Compound name
(Z)-3-(4-methoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.10077 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.10805 174.7
[M+Na]+ 326.08999 185.3
[M-H]- 302.09349 176.4
[M+NH4]+ 321.13459 185.2
[M+K]+ 342.06393 176.7
[M+H-H2O]+ 286.09803 158.6
[M+HCOO]- 348.09897 189.2
[M+CH3COO]- 362.11462 183.1
[M+Na-2H]- 324.07544 178.7
[M]+ 303.10022 169.0
[M]- 303.10132 169.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.