CID 11614

Butyl formate

Structural Information

Molecular Formula

C₅H₁₀O₂

SMILES

CCCCOC=O

InChI

InChI=1S/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3

InChIKey

NMJJFJNHVMGPGM-UHFFFAOYSA-N

Compound name

butyl formate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 21
References: 83821
Patents: 102.06808 Da
Monoisotopic Mass: 1.4
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	118.3
[M+Na]+	125.057298	126.3
[M-H]-	101.060804	118.8
[M+NH4]+	120.101903	141.7
[M+K]+	141.031238	126.8
[M+H-H2O]+	85.065340	114.1
[M+HCOO]-	147.066281	143.2
[M+CH3COO]-	161.081931	167.3
[M+Na-2H]-	123.042746	126.1
[M]+	102.06753142	121.5
[M]-	102.06862858	121.5

Literature stripe

literature stripe

Patent stripe

patents stripe