CID 605061

2-(3,4-dihydro-2h-1,5-benzodioxepin-7-yl)acetonitrile

Structural Information

Molecular Formula
C11H11NO2
SMILES
C1COC2=C(C=C(C=C2)CC#N)OC1
InChI
InChI=1S/C11H11NO2/c12-5-4-9-2-3-10-11(8-9)14-7-1-6-13-10/h2-3,8H,1,4,6-7H2
InChIKey
VDQDOPRGIPEKCT-UHFFFAOYSA-N
Compound name
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

189.07898 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.08626 146.7
[M+Na]+ 212.06820 157.4
[M+NH4]+ 207.11280 151.6
[M+K]+ 228.04214 149.6
[M-H]- 188.07170 144.3
[M+Na-2H]- 210.05365 149.2
[M]+ 189.07843 146.9
[M]- 189.07953 146.9
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.