CID 98600

2-chloro-1,3,5-trimethoxybenzene

Structural Information

Molecular Formula
C9H11ClO3
SMILES
COC1=CC(=C(C(=C1)OC)Cl)OC
InChI
InChI=1S/C9H11ClO3/c1-11-6-4-7(12-2)9(10)8(5-6)13-3/h4-5H,1-3H3
InChIKey
RLLPSYLJYVMSBI-UHFFFAOYSA-N
Compound name
2-chloro-1,3,5-trimethoxybenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

26
Patents

202.03967 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.046946 136.8
[M+Na]+ 225.028888 147.8
[M-H]- 201.032394 141.4
[M+NH4]+ 220.073493 157.8
[M+K]+ 241.002828 145.6
[M+H-H2O]+ 185.036930 132.4
[M+HCOO]- 247.037871 157.6
[M+CH3COO]- 261.053521 184.7
[M+Na-2H]- 223.014336 142.7
[M]+ 202.03912142 144.3
[M]- 202.04021858 144.3
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