CID 351396

52632-06-1

Structural Information

Molecular Formula

C₈H₁₃NO₃S

SMILES

CCOC(=O)C(CCSC)N=C=O

InChI

InChI=1S/C8H13NO3S/c1-3-12-8(11)7(9-6-10)4-5-13-2/h7H,3-5H2,1-2H3

InChIKey

IWXRXGRHXXLVHJ-UHFFFAOYSA-N

Compound name

ethyl 2-isocyanato-4-methylsulfanylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 203.06161 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]+	204.068886	144.5
[M+Na]+	226.050828	150.6
[M-H]-	202.054334	146.0
[M+NH4]+	221.095433	164.3
[M+K]+	242.024768	150.0
[M+H-H2O]+	186.058870	138.4
[M+HCOO]-	248.059811	163.8
[M+CH3COO]-	262.075461	188.0
[M+Na-2H]-	224.036276	145.6
[M]+	203.06106142	150.4
[M]-	203.06215858	150.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe