CID 78466

2-isopropyl-5-methylphenetole

Structural Information

Molecular Formula
C12H18O
SMILES
CCOC1=C(C=CC(=C1)C)C(C)C
InChI
InChI=1S/C12H18O/c1-5-13-12-8-10(4)6-7-11(12)9(2)3/h6-9H,5H2,1-4H3
InChIKey
XBHCIDWYCKQMQS-UHFFFAOYSA-N
Compound name
2-ethoxy-4-methyl-1-propan-2-ylbenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

52
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 139.6
[M+Na]+ 201.124988 147.4
[M-H]- 177.128494 143.6
[M+NH4]+ 196.169593 160.5
[M+K]+ 217.098928 145.9
[M+H-H2O]+ 161.133030 134.1
[M+HCOO]- 223.133971 162.5
[M+CH3COO]- 237.149621 185.6
[M+Na-2H]- 199.110436 143.8
[M]+ 178.13522142 142.3
[M]- 178.13631858 142.3
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