CID 21336698

1-butanol, 3-methyl-, 1-methanesulfonate

Structural Information

Molecular Formula

C₆H₁₄O₃S

SMILES

CC(C)CCOS(=O)(=O)C

InChI

InChI=1S/C6H14O3S/c1-6(2)4-5-9-10(3,7)8/h6H,4-5H2,1-3H3

InChIKey

CPKOUXPEJOKKNM-UHFFFAOYSA-N

Compound name

3-methylbutyl methanesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 74
Patents: 166.06636 Da
Monoisotopic Mass: 1.3
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]+	167.07364	133.3
[M+Na]+	189.05558	141.0
[M-H]-	165.05908	134.1
[M+NH4]+	184.10018	154.6
[M+K]+	205.02952	140.7
[M+H-H2O]+	149.06362	128.9
[M+HCOO]-	211.06456	150.2
[M+CH3COO]-	225.08021	176.4
[M+Na-2H]-	187.04103	136.5
[M]+	166.06581	138.5
[M]-	166.06691	138.5

Literature stripe

literature stripe

Patent stripe

patents stripe