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: 1317
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]+	117.091006	123.4
[M+Na]+	139.072948	130.8
[M-H]-	115.076454	123.9
[M+NH4]+	134.117553	146.2
[M+K]+	155.046888	131.4
[M+H-H2O]+	99.080990	119.1
[M+HCOO]-	161.081931	147.0
[M+CH3COO]-	175.097581	171.1
[M+Na-2H]-	137.058396	129.4
[M]+	116.08318142	126.3
[M]-	116.08427858	126.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe