CID 3023693

2-(3,5-dimethylphenyl)ethyl isobutyrate

Structural Information

Molecular Formula
C14H20O2
SMILES
CC1=CC(=CC(=C1)CCOC(=O)C(C)C)C
InChI
InChI=1S/C14H20O2/c1-10(2)14(15)16-6-5-13-8-11(3)7-12(4)9-13/h7-10H,5-6H2,1-4H3
InChIKey
XZMQEOBINXEKCC-UHFFFAOYSA-N
Compound name
2-(3,5-dimethylphenyl)ethyl 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.14633 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.153606 151.1
[M+Na]+ 243.135548 158.1
[M-H]- 219.139054 154.8
[M+NH4]+ 238.180153 170.0
[M+K]+ 259.109488 156.5
[M+H-H2O]+ 203.143590 145.1
[M+HCOO]- 265.144531 172.7
[M+CH3COO]- 279.160181 192.9
[M+Na-2H]- 241.120996 152.9
[M]+ 220.14578142 154.5
[M]- 220.14687858 154.5
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

No patent data available for this compound.