CID 3611391

286955-45-1

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

88
Patents

216.09325 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.10053 152.8
[M+Na]+ 239.08247 159.5
[M+NH4]+ 234.12707 158.9
[M+K]+ 255.05641 153.1
[M-H]- 215.08597 151.7
[M+Na-2H]- 237.06792 154.3
[M]+ 216.09270 153.5
[M]- 216.09380 153.5
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