CID 81107

2,6-dipropylphenol

Structural Information

Molecular Formula
C12H18O
SMILES
CCCC1=C(C(=CC=C1)CCC)O
InChI
InChI=1S/C12H18O/c1-3-6-10-8-5-9-11(7-4-2)12(10)13/h5,8-9,13H,3-4,6-7H2,1-2H3
InChIKey
NAILKKRDWBJCNH-UHFFFAOYSA-N
Compound name
2,6-dipropylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1312
Patents

178.13577 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.143046 140.3
[M+Na]+ 201.124988 148.0
[M-H]- 177.128494 142.8
[M+NH4]+ 196.169593 160.5
[M+K]+ 217.098928 145.0
[M+H-H2O]+ 161.133030 135.0
[M+HCOO]- 223.133971 162.7
[M+CH3COO]- 237.149621 182.1
[M+Na-2H]- 199.110436 145.2
[M]+ 178.13522142 141.7
[M]- 178.13631858 141.7
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