CID 12007536

Methyl 2-methanesulfonylpropanoate

Structural Information

Molecular Formula

C₅H₁₀O₄S

SMILES

CC(C(=O)OC)S(=O)(=O)C

InChI

InChI=1S/C5H10O4S/c1-4(5(6)9-2)10(3,7)8/h4H,1-3H3

InChIKey

QJHLMQITLBMLKQ-UHFFFAOYSA-N

Compound name

methyl 2-methylsulfonylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 166.02998 Da
Monoisotopic Mass: -0.1
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]+	167.037256	130.3
[M+Na]+	189.019198	138.4
[M-H]-	165.022704	131.3
[M+NH4]+	184.063803	151.4
[M+K]+	204.993138	138.6
[M+H-H2O]+	149.027240	126.1
[M+HCOO]-	211.028181	146.9
[M+CH3COO]-	225.043831	174.7
[M+Na-2H]-	187.004646	133.1
[M]+	166.02943142	135.2
[M]-	166.03052858	135.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe