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
2
Annotation Hits

7
References

1224
Patents

152.08372 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.090996 132.3
[M+Na]+ 175.072938 138.3
[M-H]- 151.076444 133.2
[M+NH4]+ 170.117543 151.8
[M+K]+ 191.046878 136.5
[M+H-H2O]+ 135.080980 127.1
[M+HCOO]- 197.081921 152.3
[M+CH3COO]- 211.097571 171.8
[M+Na-2H]- 173.058386 136.9
[M]+ 152.08317142 130.0
[M]- 152.08426858 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