CID 140796

21055-47-0

Structural Information

Molecular Formula

C₇H₁₁NO₂S₂

SMILES

COC(=O)C(CCSC)N=C=S

InChI

InChI=1S/C7H11NO2S2/c1-10-7(9)6(8-5-11)3-4-12-2/h6H,3-4H2,1-2H3

InChIKey

HNBACGFGPNFPAF-UHFFFAOYSA-N

Compound name

methyl 2-isothiocyanato-4-methylsulfanylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 205.02312 Da
Monoisotopic Mass: 2.7
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]+	206.030396	142.9
[M+Na]+	228.012338	149.1
[M-H]-	204.015844	144.1
[M+NH4]+	223.056943	162.5
[M+K]+	243.986278	146.4
[M+H-H2O]+	188.020380	136.7
[M+HCOO]-	250.021321	156.0
[M+CH3COO]-	264.036971	187.8
[M+Na-2H]-	225.997786	142.2
[M]+	205.02257142	147.4
[M]-	205.02366858	147.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe