CID 21430094

1-(3,4-diethoxyphenyl)propan-1-one

Structural Information

Molecular Formula
C13H18O3
SMILES
CCC(=O)C1=CC(=C(C=C1)OCC)OCC
InChI
InChI=1S/C13H18O3/c1-4-11(14)10-7-8-12(15-5-2)13(9-10)16-6-3/h7-9H,4-6H2,1-3H3
InChIKey
NWTLGUHMGAXWQD-UHFFFAOYSA-N
Compound name
1-(3,4-diethoxyphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

222.1256 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.13288 149.5
[M+Na]+ 245.11482 157.0
[M-H]- 221.11832 153.2
[M+NH4]+ 240.15942 168.3
[M+K]+ 261.08876 155.7
[M+H-H2O]+ 205.12286 143.3
[M+HCOO]- 267.12380 172.7
[M+CH3COO]- 281.13945 191.7
[M+Na-2H]- 243.10027 153.1
[M]+ 222.12505 154.7
[M]- 222.12615 154.7
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