CID 4412564

247035-47-8

Structural Information

Molecular Formula
C10H18N2O2S
SMILES
CC(C)(C)OC(=O)NCCCCN=C=S
InChI
InChI=1S/C10H18N2O2S/c1-10(2,3)14-9(13)12-7-5-4-6-11-8-15/h4-7H2,1-3H3,(H,12,13)
InChIKey
KWATYFKNNFFFSH-UHFFFAOYSA-N
Compound name
tert-butyl N-(4-isothiocyanatobutyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

230.1089 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.11618 154.8
[M+Na]+ 253.09812 160.1
[M-H]- 229.10162 156.1
[M+NH4]+ 248.14272 173.5
[M+K]+ 269.07206 158.3
[M+H-H2O]+ 213.10616 148.5
[M+HCOO]- 275.10710 173.7
[M+CH3COO]- 289.12275 195.0
[M+Na-2H]- 251.08357 157.1
[M]+ 230.10835 159.1
[M]- 230.10945 159.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe