CID 6434535

Brn 0018002

Structural Information

Molecular Formula
C14H16O3
SMILES
CC(C)CC(=O)/C=C/C1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C14H16O3/c1-10(2)7-12(15)5-3-11-4-6-13-14(8-11)17-9-16-13/h3-6,8,10H,7,9H2,1-2H3/b5-3+
InChIKey
GEJXZHXZIPMRPY-HWKANZROSA-N
Compound name
(E)-1-(1,3-benzodioxol-5-yl)-5-methylhex-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

232.10994 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.11722 154.0
[M+Na]+ 255.09916 160.7
[M-H]- 231.10266 159.4
[M+NH4]+ 250.14376 172.0
[M+K]+ 271.07310 160.3
[M+H-H2O]+ 215.10720 148.6
[M+HCOO]- 277.10814 173.2
[M+CH3COO]- 291.12379 190.9
[M+Na-2H]- 253.08461 157.8
[M]+ 232.10939 156.9
[M]- 232.11049 156.9
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

patents stripe