CID 4087227

3-(4-oxoquinazolin-3(4h)-yl)propanenitrile

Structural Information

Molecular Formula
C11H9N3O
SMILES
C1=CC=C2C(=C1)C(=O)N(C=N2)CCC#N
InChI
InChI=1S/C11H9N3O/c12-6-3-7-14-8-13-10-5-2-1-4-9(10)11(14)15/h1-2,4-5,8H,3,7H2
InChIKey
PPNCDUJYUDSEKY-UHFFFAOYSA-N
Compound name
3-(4-oxoquinazolin-3-yl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

199.07455 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.08183 141.4
[M+Na]+ 222.06377 153.1
[M-H]- 198.06727 142.3
[M+NH4]+ 217.10837 157.1
[M+K]+ 238.03771 147.8
[M+H-H2O]+ 182.07181 127.0
[M+HCOO]- 244.07275 159.1
[M+CH3COO]- 258.08840 152.8
[M+Na-2H]- 220.04922 149.4
[M]+ 199.07400 137.6
[M]- 199.07510 137.6
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.