CID 80267

3-ethyl-4-methylphenol

Structural Information

Molecular Formula
C9H12O
SMILES
CCC1=C(C=CC(=C1)O)C
InChI
InChI=1S/C9H12O/c1-3-8-6-9(10)5-4-7(8)2/h4-6,10H,3H2,1-2H3
InChIKey
BTRPJOHXPQOVLS-UHFFFAOYSA-N
Compound name
3-ethyl-4-methylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

263
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 126.2
[M+Na]+ 159.07804 135.2
[M-H]- 135.08154 129.2
[M+NH4]+ 154.12264 148.1
[M+K]+ 175.05198 133.0
[M+H-H2O]+ 119.08608 121.6
[M+HCOO]- 181.08702 149.6
[M+CH3COO]- 195.10267 172.9
[M+Na-2H]- 157.06349 132.8
[M]+ 136.08827 126.5
[M]- 136.08937 126.5
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