CID 69301

1,3,5-trimethoxybenzene

Structural Information

Molecular Formula
C9H12O3
SMILES
COC1=CC(=CC(=C1)OC)OC
InChI
InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3
InChIKey
LKUDPHPHKOZXCD-UHFFFAOYSA-N
Compound name
1,3,5-trimethoxybenzene
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

74
References

9865
Patents

168.07864 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.08592 131.9
[M+Na]+ 191.06786 141.2
[M-H]- 167.07136 136.3
[M+NH4]+ 186.11246 153.1
[M+K]+ 207.04180 141.0
[M+H-H2O]+ 151.07590 126.4
[M+HCOO]- 213.07684 157.3
[M+CH3COO]- 227.09249 179.7
[M+Na-2H]- 189.05331 138.9
[M]+ 168.07809 137.1
[M]- 168.07919 137.1
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