CID 10659

Apiole

Structural Information

Molecular Formula
C12H14O4
SMILES
COC1=C2C(=C(C(=C1)CC=C)OC)OCO2
InChI
InChI=1S/C12H14O4/c1-4-5-8-6-9(13-2)11-12(10(8)14-3)16-7-15-11/h4,6H,1,5,7H2,2-3H3
InChIKey
QQRSPHJOOXUALR-UHFFFAOYSA-N
Compound name
4,7-dimethoxy-5-prop-2-enyl-1,3-benzodioxole
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

43
References

1313
Patents

222.0892 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.096476 146.2
[M+Na]+ 245.078418 155.7
[M-H]- 221.081924 152.5
[M+NH4]+ 240.123023 165.4
[M+K]+ 261.052358 156.0
[M+H-H2O]+ 205.086460 141.2
[M+HCOO]- 267.087401 168.1
[M+CH3COO]- 281.103051 189.1
[M+Na-2H]- 243.063866 152.4
[M]+ 222.08865142 152.8
[M]- 222.08974858 152.8
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