CID 8052

Isopentyl formate

Structural Information

Molecular Formula

C₆H₁₂O₂

SMILES

CC(C)CCOC=O

InChI

InChI=1S/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H3

InChIKey

XKYICAQFSCFURC-UHFFFAOYSA-N

Compound name

3-methylbutyl formate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 0
References: 9540
Patents: 116.08373 Da
Monoisotopic Mass: 1.8
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]+	117.09101	123.4
[M+Na]+	139.07295	130.8
[M-H]-	115.07645	123.9
[M+NH4]+	134.11755	146.2
[M+K]+	155.04689	131.4
[M+H-H2O]+	99.080990	119.1
[M+HCOO]-	161.08193	147.0
[M+CH3COO]-	175.09758	171.1
[M+Na-2H]-	137.05840	129.4
[M]+	116.08318	126.3
[M]-	116.08428	126.3

Literature stripe

literature stripe

Patent stripe

patents stripe