CID 11116387

81445-44-5

Structural Information

Molecular Formula
C10H12O2
SMILES
C[C@@H](C=O)OCC1=CC=CC=C1
InChI
InChI=1S/C10H12O2/c1-9(7-11)12-8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3/t9-/m0/s1
InChIKey
LRRGYHJHSLSATF-VIFPVBQESA-N
Compound name
(2S)-2-phenylmethoxypropanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

180
Patents

164.08372 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.09100 134.0
[M+Na]+ 187.07294 141.0
[M-H]- 163.07644 137.5
[M+NH4]+ 182.11754 154.5
[M+K]+ 203.04688 139.8
[M+H-H2O]+ 147.08098 128.1
[M+HCOO]- 209.08192 157.9
[M+CH3COO]- 223.09757 178.4
[M+Na-2H]- 185.05839 140.5
[M]+ 164.08317 135.8
[M]- 164.08427 135.8
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