CID 135409077

30750-23-3

Structural Information

Molecular Formula
C10H7N3O
SMILES
C1=CC=C2C(=C1)C(=O)NC(=N2)CC#N
InChI
InChI=1S/C10H7N3O/c11-6-5-9-12-8-4-2-1-3-7(8)10(14)13-9/h1-4H,5H2,(H,12,13,14)
InChIKey
VKPPRAWHRPCNBO-UHFFFAOYSA-N
Compound name
2-(4-oxo-3H-quinazolin-2-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

58
Patents

185.05891 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.06619 138.9
[M+Na]+ 208.04813 150.6
[M-H]- 184.05163 138.8
[M+NH4]+ 203.09273 154.5
[M+K]+ 224.02207 144.9
[M+H-H2O]+ 168.05617 125.1
[M+HCOO]- 230.05711 155.6
[M+CH3COO]- 244.07276 150.1
[M+Na-2H]- 206.03358 146.9
[M]+ 185.05836 133.2
[M]- 185.05946 133.2
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