CID 166175

71617-15-7

Structural Information

Molecular Formula
C13H18O2
SMILES
CC1=CC=C(C=C1)CC(C)(C)OC(=O)C
InChI
InChI=1S/C13H18O2/c1-10-5-7-12(8-6-10)9-13(3,4)15-11(2)14/h5-8H,9H2,1-4H3
InChIKey
ZZRMFTYRQORIEE-UHFFFAOYSA-N
Compound name
[2-methyl-1-(4-methylphenyl)propan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

206.13068 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.137956 146.7
[M+Na]+ 229.119898 153.9
[M-H]- 205.123404 150.4
[M+NH4]+ 224.164503 166.1
[M+K]+ 245.093838 152.5
[M+H-H2O]+ 189.127940 141.2
[M+HCOO]- 251.128881 168.1
[M+CH3COO]- 265.144531 188.2
[M+Na-2H]- 227.105346 151.7
[M]+ 206.13013142 149.5
[M]- 206.13122858 149.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe