CID 68237

2,3,4-trimethylphenol

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

1
References

7552
Patents

136.08882 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.096096 125.3
[M+Na]+ 159.078038 135.2
[M-H]- 135.081544 128.8
[M+NH4]+ 154.122643 147.6
[M+K]+ 175.051978 133.1
[M+H-H2O]+ 119.086080 121.0
[M+HCOO]- 181.087021 148.7
[M+CH3COO]- 195.102671 174.1
[M+Na-2H]- 157.063486 131.2
[M]+ 136.08827142 126.1
[M]- 136.08936858 126.1
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