CID 138046340

2248317-03-3

Structural Information

Molecular Formula
C11H22N2O3S
SMILES
CC(C)(C)OC(=O)NCC1CCS(=N)(=O)CC1
InChI
InChI=1S/C11H22N2O3S/c1-11(2,3)16-10(14)13-8-9-4-6-17(12,15)7-5-9/h9,12H,4-8H2,1-3H3,(H,13,14)
InChIKey
YMPCTCKNOCGKGT-UHFFFAOYSA-N
Compound name
tert-butyl N-[(1-imino-1-oxothian-4-yl)methyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.1351 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.14238 158.0
[M+Na]+ 285.12432 162.1
[M-H]- 261.12782 160.5
[M+NH4]+ 280.16892 176.4
[M+K]+ 301.09826 160.3
[M+H-H2O]+ 245.13236 152.8
[M+HCOO]- 307.13330 172.6
[M+CH3COO]- 321.14895 195.7
[M+Na-2H]- 283.10977 161.0
[M]+ 262.13455 156.6
[M]- 262.13565 156.6
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

No patent data available for this compound.