CID 61338582

Tert-butyl n-(1-carbamothioylcycloheptyl)carbamate

Structural Information

Molecular Formula
C13H24N2O2S
SMILES
CC(C)(C)OC(=O)NC1(CCCCCC1)C(=S)N
InChI
InChI=1S/C13H24N2O2S/c1-12(2,3)17-11(16)15-13(10(14)18)8-6-4-5-7-9-13/h4-9H2,1-3H3,(H2,14,18)(H,15,16)
InChIKey
QRTOSHYPFSTWSM-UHFFFAOYSA-N
Compound name
tert-butyl N-(1-carbamothioylcycloheptyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.15585 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.16313 162.2
[M+Na]+ 295.14507 161.9
[M-H]- 271.14857 164.5
[M+NH4]+ 290.18967 178.0
[M+K]+ 311.11901 165.0
[M+H-H2O]+ 255.15311 156.3
[M+HCOO]- 317.15405 173.5
[M+CH3COO]- 331.16970 200.1
[M+Na-2H]- 293.13052 161.9
[M]+ 272.15530 155.4
[M]- 272.15640 155.4
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.