CID 3611391

Tert-butyl n-(3-isothiocyanatopropyl)carbamate

Structural Information

Molecular Formula
C9H16N2O2S
SMILES
CC(C)(C)OC(=O)NCCCN=C=S
InChI
InChI=1S/C9H16N2O2S/c1-9(2,3)13-8(12)11-6-4-5-10-7-14/h4-6H2,1-3H3,(H,11,12)
InChIKey
CLFBORGOMXNXFH-UHFFFAOYSA-N
Compound name
tert-butyl N-(3-isothiocyanatopropyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

106
Patents

216.09325 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.100526 150.4
[M+Na]+ 239.082468 156.1
[M-H]- 215.085974 151.9
[M+NH4]+ 234.127073 169.7
[M+K]+ 255.056408 154.5
[M+H-H2O]+ 199.090510 144.3
[M+HCOO]- 261.091451 169.6
[M+CH3COO]- 275.107101 192.0
[M+Na-2H]- 237.067916 153.1
[M]+ 216.09270142 154.3
[M]- 216.09379858 154.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe