CID 79049

Sec-butyl formate

Structural Information

Molecular Formula

C₅H₁₀O₂

SMILES

CCC(C)OC=O

InChI

InChI=1S/C5H10O2/c1-3-5(2)7-4-6/h4-5H,3H2,1-2H3

InChIKey

OAEQYDZVVPONKW-UHFFFAOYSA-N

Compound name

butan-2-yl formate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 1
References: 12890
Patents: 102.06808 Da
Monoisotopic Mass: 1.5
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]+	103.075356	118.7
[M+Na]+	125.057298	126.4
[M-H]-	101.060804	119.3
[M+NH4]+	120.101903	142.0
[M+K]+	141.031238	127.4
[M+H-H2O]+	85.065340	114.6
[M+HCOO]-	147.066281	142.6
[M+CH3COO]-	161.081931	168.1
[M+Na-2H]-	123.042746	125.2
[M]+	102.06753142	121.2
[M]-	102.06862858	121.2

Literature stripe

literature stripe

Patent stripe

patents stripe