CID 3015807

Methyl 4-isopropoxybenzoate

Structural Information

Molecular Formula
C11H14O3
SMILES
CC(C)OC1=CC=C(C=C1)C(=O)OC
InChI
InChI=1S/C11H14O3/c1-8(2)14-10-6-4-9(5-7-10)11(12)13-3/h4-8H,1-3H3
InChIKey
ROEMZKPINYTSKV-UHFFFAOYSA-N
Compound name
methyl 4-propan-2-yloxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

194.0943 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.10158 141.2
[M+Na]+ 217.08352 148.5
[M-H]- 193.08702 145.0
[M+NH4]+ 212.12812 160.8
[M+K]+ 233.05746 148.1
[M+H-H2O]+ 177.09156 135.3
[M+HCOO]- 239.09250 164.1
[M+CH3COO]- 253.10815 184.7
[M+Na-2H]- 215.06897 145.3
[M]+ 194.09375 144.6
[M]- 194.09485 144.6
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