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

4
References

48
Patents

178.13577 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.14305 139.6
[M+Na]+ 201.12499 147.4
[M-H]- 177.12849 143.6
[M+NH4]+ 196.16959 160.5
[M+K]+ 217.09893 145.9
[M+H-H2O]+ 161.13303 134.1
[M+HCOO]- 223.13397 162.5
[M+CH3COO]- 237.14962 185.6
[M+Na-2H]- 199.11044 143.8
[M]+ 178.13522 142.3
[M]- 178.13632 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