CID 13174

Sec-butyl butyrate

Structural Information

Molecular Formula

C₈H₁₆O₂

SMILES

CCCC(=O)OC(C)CC

InChI

InChI=1S/C8H16O2/c1-4-6-8(9)10-7(3)5-2/h7H,4-6H2,1-3H3

InChIKey

QJHDFBAAFGELLO-UHFFFAOYSA-N

Compound name

butan-2-yl butanoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 811
Patents: 144.11504 Da
Monoisotopic Mass: 2.5
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]+	145.122316	133.2
[M+Na]+	167.104258	139.6
[M-H]-	143.107764	133.5
[M+NH4]+	162.148863	155.0
[M+K]+	183.078198	140.2
[M+H-H2O]+	127.112300	128.6
[M+HCOO]-	189.113241	155.2
[M+CH3COO]-	203.128891	177.3
[M+Na-2H]-	165.089706	136.9
[M]+	144.11449142	136.2
[M]-	144.11558858	136.2

Literature stripe

literature stripe

Patent stripe

patents stripe