CID 605629

Methyl p-tert-butylphenylacetate

Structural Information

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

2D Structure

compound 2d structure
5
Annotation Hits

0
References

833
Patents

206.13068 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.13796 146.8
[M+Na]+ 229.11990 154.2
[M-H]- 205.12340 150.7
[M+NH4]+ 224.16450 166.4
[M+K]+ 245.09384 152.8
[M+H-H2O]+ 189.12794 141.5
[M+HCOO]- 251.12888 168.3
[M+CH3COO]- 265.14453 187.5
[M+Na-2H]- 227.10535 151.9
[M]+ 206.13013 149.6
[M]- 206.13123 149.6
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