CID 62341

1-phenylethyl acetate

Structural Information

Molecular Formula
C10H12O2
SMILES
CC(C1=CC=CC=C1)OC(=O)C
InChI
InChI=1S/C10H12O2/c1-8(12-9(2)11)10-6-4-3-5-7-10/h3-8H,1-2H3
InChIKey
QUMXDOLUJCHOAY-UHFFFAOYSA-N
Compound name
1-phenylethyl acetate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

12
References

19663
Patents

164.08372 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.09100 134.3
[M+Na]+ 187.07294 141.1
[M-H]- 163.07644 137.9
[M+NH4]+ 182.11754 154.9
[M+K]+ 203.04688 140.4
[M+H-H2O]+ 147.08098 128.6
[M+HCOO]- 209.08192 157.3
[M+CH3COO]- 223.09757 178.5
[M+Na-2H]- 185.05839 139.5
[M]+ 164.08317 135.4
[M]- 164.08427 135.4
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