CID 17016

2,3,6-trimethylphenol

Structural Information

Molecular Formula
C9H12O
SMILES
CC1=C(C(=C(C=C1)C)O)C
InChI
InChI=1S/C9H12O/c1-6-4-5-7(2)9(10)8(6)3/h4-5,10H,1-3H3
InChIKey
QQOMQLYQAXGHSU-UHFFFAOYSA-N
Compound name
2,3,6-trimethylphenol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

8
References

18046
Patents

136.08882 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.09610 126.5
[M+Na]+ 159.07804 140.7
[M+NH4]+ 154.12264 135.9
[M+K]+ 175.05198 134.0
[M-H]- 135.08154 129.1
[M+Na-2H]- 157.06349 133.7
[M]+ 136.08827 129.3
[M]- 136.08937 129.3
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