CID 4219896

137743-46-5

Structural Information

Molecular Formula

C₈H₁₄N₂O₂S

SMILES

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

InChI

InChI=1S/C8H14N2O2S/c1-8(2,3)12-7(11)10-5-4-9-6-13/h4-5H2,1-3H3,(H,10,11)

InChIKey

FWYDKMQRTRGCPC-UHFFFAOYSA-N

Compound name

tert-butyl N-(2-isothiocyanatoethyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 126
Patents: 202.0776 Da
Monoisotopic Mass: 2.3
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]+	203.08488	146.0
[M+Na]+	225.06682	152.1
[M-H]-	201.07032	147.6
[M+NH4]+	220.11142	165.8
[M+K]+	241.04076	150.8
[M+H-H2O]+	185.07486	140.1
[M+HCOO]-	247.07580	165.5
[M+CH3COO]-	261.09145	189.0
[M+Na-2H]-	223.05227	149.2
[M]+	202.07705	149.5
[M]-	202.07815	149.5

Literature stripe

literature stripe

Patent stripe

patents stripe