CID 135415469

8-oxa-3,5-diazatricyclo[7.4.0.0,2,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

Structural Information

Molecular Formula
C10H6N2O2
SMILES
C1=CC=C2C(=C1)C3=C(O2)C(=O)NC=N3
InChI
InChI=1S/C10H6N2O2/c13-10-9-8(11-5-12-10)6-3-1-2-4-7(6)14-9/h1-5H,(H,11,12,13)
InChIKey
PCCWPSFTRGJXEF-UHFFFAOYSA-N
Compound name
3H-[1]benzofuro[3,2-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

72
Patents

186.04292 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.05020 132.9
[M+Na]+ 209.03214 145.7
[M-H]- 185.03564 136.4
[M+NH4]+ 204.07674 152.4
[M+K]+ 225.00608 142.1
[M+H-H2O]+ 169.04018 126.3
[M+HCOO]- 231.04112 154.7
[M+CH3COO]- 245.05677 147.6
[M+Na-2H]- 207.01759 143.8
[M]+ 186.04237 135.8
[M]- 186.04347 135.8
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