CID 319957

Methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate

Structural Information

Molecular Formula

C₇H₉NO₂S₂

SMILES

COC(=O)C(=C(SC)SC)C#N

InChI

InChI=1S/C7H9NO2S2/c1-10-6(9)5(4-8)7(11-2)12-3/h1-3H3

InChIKey

SJDBEROAEMAOJW-UHFFFAOYSA-N

Compound name

methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 174
Patents: 203.00748 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]+	204.014756	148.0
[M+Na]+	225.996698	156.3
[M-H]-	202.000204	149.8
[M+NH4]+	221.041303	165.9
[M+K]+	241.970638	155.2
[M+H-H2O]+	186.004740	136.5
[M+HCOO]-	248.005681	155.3
[M+CH3COO]-	262.021331	195.3
[M+Na-2H]-	223.982146	146.1
[M]+	203.00693142	146.8
[M]-	203.00802858	146.8

Literature stripe

literature stripe

Patent stripe

patents stripe