CID 69302

3-n-propylphenol

Structural Information

Molecular Formula
C9H12O
SMILES
CCCC1=CC(=CC=C1)O
InChI
InChI=1S/C9H12O/c1-2-4-8-5-3-6-9(10)7-8/h3,5-7,10H,2,4H2,1H3
InChIKey
MPWGZBWDLMDIHO-UHFFFAOYSA-N
Compound name
3-propylphenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

20
References

5006
Patents

136.08882 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.09610 127.3
[M+Na]+ 159.07804 140.8
[M+NH4]+ 154.12264 136.8
[M+K]+ 175.05198 133.7
[M-H]- 135.08154 129.9
[M+Na-2H]- 157.06349 135.0
[M]+ 136.08827 130.0
[M]- 136.08937 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