CID 226915

Sec-butyl 3-methylbenzoate

Structural Information

Molecular Formula

C₁₂H₁₆O₂

SMILES

CCC(C)OC(=O)C1=CC=CC(=C1)C

InChI

InChI=1S/C12H16O2/c1-4-10(3)14-12(13)11-7-5-6-9(2)8-11/h5-8,10H,4H2,1-3H3

InChIKey

PMXIMCBOCREIJN-UHFFFAOYSA-N

Compound name

butan-2-yl 3-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 192.11504 Da
Monoisotopic Mass: 4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	193.122316	142.7
[M+Na]+	215.104258	149.7
[M-H]-	191.107764	146.4
[M+NH4]+	210.148863	162.5
[M+K]+	231.078198	148.5
[M+H-H2O]+	175.112300	136.9
[M+HCOO]-	237.113241	165.0
[M+CH3COO]-	251.128891	185.7
[M+Na-2H]-	213.089706	146.2
[M]+	192.11449142	145.0
[M]-	192.11558858	145.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.