CID 15825

1,2-propanediol, 1-phenyl-

Structural Information

Molecular Formula
C9H12O2
SMILES
CC(C(C1=CC=CC=C1)O)O
InChI
InChI=1S/C9H12O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9-11H,1H3
InChIKey
MZQZXSHFWDHNOW-UHFFFAOYSA-N
Compound name
1-phenylpropane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

1204
Patents

152.08372 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.09100 132.3
[M+Na]+ 175.07294 138.3
[M-H]- 151.07644 133.2
[M+NH4]+ 170.11754 151.8
[M+K]+ 191.04688 136.5
[M+H-H2O]+ 135.08098 127.1
[M+HCOO]- 197.08192 152.3
[M+CH3COO]- 211.09757 171.8
[M+Na-2H]- 173.05839 136.9
[M]+ 152.08317 130.0
[M]- 152.08427 130.0
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