CID 13878880

Pentan-3-yl formate

Structural Information

Molecular Formula

C₆H₁₂O₂

SMILES

CCC(CC)OC=O

InChI

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

InChIKey

YMJOAYHERILFIM-UHFFFAOYSA-N

Compound name

pentan-3-yl formate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1087
Patents: 116.08373 Da
Monoisotopic Mass: 2.0
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	123.6
[M+Na]+	139.07295	134.0
[M+NH4]+	134.11755	131.5
[M+K]+	155.04689	128.8
[M-H]-	115.07645	122.8
[M+Na-2H]-	137.05840	127.4
[M]+	116.08318	124.6
[M]-	116.08428	124.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe