CID 80319

3-phenoxy-1-propanol

Structural Information

Molecular Formula
C9H12O2
SMILES
C1=CC=C(C=C1)OCCCO
InChI
InChI=1S/C9H12O2/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2
InChIKey
AWVDYRFLCAZENH-UHFFFAOYSA-N
Compound name
3-phenoxypropan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

7723
Patents

152.08372 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.09100 130.9
[M+Na]+ 175.07294 137.8
[M-H]- 151.07644 133.0
[M+NH4]+ 170.11754 151.3
[M+K]+ 191.04688 136.1
[M+H-H2O]+ 135.08098 125.3
[M+HCOO]- 197.08192 154.4
[M+CH3COO]- 211.09757 172.7
[M+Na-2H]- 173.05839 138.7
[M]+ 152.08317 131.8
[M]- 152.08427 131.8
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