CID 15354015

2-(4-oxo-2,3,4,5,6,7-hexahydro-1-benzofuran-2-yl)acetonitrile

Structural Information

Molecular Formula
C10H11NO2
SMILES
C1CC2=C(CC(O2)CC#N)C(=O)C1
InChI
InChI=1S/C10H11NO2/c11-5-4-7-6-8-9(12)2-1-3-10(8)13-7/h7H,1-4,6H2
InChIKey
VNXMPJTYZMASBD-UHFFFAOYSA-N
Compound name
2-(4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

177.07898 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.08626 135.1
[M+Na]+ 200.06820 145.5
[M-H]- 176.07170 139.4
[M+NH4]+ 195.11280 154.8
[M+K]+ 216.04214 141.7
[M+H-H2O]+ 160.07624 123.6
[M+HCOO]- 222.07718 152.3
[M+CH3COO]- 236.09283 191.8
[M+Na-2H]- 198.05365 140.2
[M]+ 177.07843 129.4
[M]- 177.07953 129.4
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.