CID 12575321

Methyl 2-(4-(hydroxymethyl)phenyl)acetate

Structural Information

Molecular Formula
C10H12O3
SMILES
COC(=O)CC1=CC=C(C=C1)CO
InChI
InChI=1S/C10H12O3/c1-13-10(12)6-8-2-4-9(7-11)5-3-8/h2-5,11H,6-7H2,1H3
InChIKey
LLDQUDYCTIKKFV-UHFFFAOYSA-N
Compound name
methyl 2-[4-(hydroxymethyl)phenyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

203
Patents

180.07864 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.08592 137.2
[M+Na]+ 203.06786 144.8
[M-H]- 179.07136 139.7
[M+NH4]+ 198.11246 156.8
[M+K]+ 219.04180 143.2
[M+H-H2O]+ 163.07590 131.7
[M+HCOO]- 225.07684 159.9
[M+CH3COO]- 239.09249 178.2
[M+Na-2H]- 201.05331 142.5
[M]+ 180.07809 139.0
[M]- 180.07919 139.0
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