CID 31234

3-phenyl-1-propanol

Structural Information

Molecular Formula
C9H12O
SMILES
C1=CC=C(C=C1)CCCO
InChI
InChI=1S/C9H12O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2
InChIKey
VAJVDSVGBWFCLW-UHFFFAOYSA-N
Compound name
3-phenylpropan-1-ol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

64
References

35757
Patents

136.08882 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.09610 127.6
[M+Na]+ 159.07804 134.6
[M-H]- 135.08154 129.8
[M+NH4]+ 154.12264 148.8
[M+K]+ 175.05198 132.4
[M+H-H2O]+ 119.08608 122.4
[M+HCOO]- 181.08702 151.0
[M+CH3COO]- 195.10267 170.7
[M+Na-2H]- 157.06349 135.5
[M]+ 136.08827 127.1
[M]- 136.08937 127.1
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