CID 6454746

Einecs 264-550-5

Structural Information

Molecular Formula
C11H13NO2
SMILES
CC(=O)C1(CC=C(C=C1)OC)CC#N
InChI
InChI=1S/C11H13NO2/c1-9(13)11(7-8-12)5-3-10(14-2)4-6-11/h3-5H,6-7H2,1-2H3
InChIKey
POVVYVUMRYBWIK-UHFFFAOYSA-N
Compound name
2-(1-acetyl-4-methoxycyclohexa-2,4-dien-1-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

191.09464 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.101916 141.5
[M+Na]+ 214.083858 151.4
[M-H]- 190.087364 145.2
[M+NH4]+ 209.128463 161.1
[M+K]+ 230.057798 148.5
[M+H-H2O]+ 174.091900 130.2
[M+HCOO]- 236.092841 160.5
[M+CH3COO]- 250.108491 195.6
[M+Na-2H]- 212.069306 146.8
[M]+ 191.09409142 138.0
[M]- 191.09518858 138.0
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.