CID 11459046

1-(2,4,5-trimethoxyphenyl)-1-butanone

Structural Information

Molecular Formula
C13H18O4
SMILES
CCCC(=O)C1=CC(=C(C=C1OC)OC)OC
InChI
InChI=1S/C13H18O4/c1-5-6-10(14)9-7-12(16-3)13(17-4)8-11(9)15-2/h7-8H,5-6H2,1-4H3
InChIKey
CSBSTMGRAOUNFM-UHFFFAOYSA-N
Compound name
1-(2,4,5-trimethoxyphenyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

238.12051 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.12779 151.5
[M+Na]+ 261.10973 159.9
[M-H]- 237.11323 155.6
[M+NH4]+ 256.15433 169.9
[M+K]+ 277.08367 159.2
[M+H-H2O]+ 221.11777 145.4
[M+HCOO]- 283.11871 174.9
[M+CH3COO]- 297.13436 195.0
[M+Na-2H]- 259.09518 154.5
[M]+ 238.11996 158.6
[M]- 238.12106 158.6
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