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]+ 304.108046 174.7
[M+Na]+ 326.089988 185.3
[M-H]- 302.093494 176.4
[M+NH4]+ 321.134593 185.2
[M+K]+ 342.063928 176.7
[M+H-H2O]+ 286.098030 158.6
[M+HCOO]- 348.098971 189.2
[M+CH3COO]- 362.114621 183.1
[M+Na-2H]- 324.075436 178.7
[M]+ 303.10022142 169.0
[M]- 303.10131858 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.