CID 9079211

Tert-butyl n-[(5-sulfanyl-1,3,4-oxadiazol-2-yl)methyl]carbamate

Structural Information

Molecular Formula
C8H13N3O3S
SMILES
CC(C)(C)OC(=O)NCC1=NNC(=S)O1
InChI
InChI=1S/C8H13N3O3S/c1-8(2,3)14-6(12)9-4-5-10-11-7(15)13-5/h4H2,1-3H3,(H,9,12)(H,11,15)
InChIKey
UXCJIHFSZPQGDG-UHFFFAOYSA-N
Compound name
tert-butyl N-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.06776 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.07504 151.5
[M+Na]+ 254.05698 159.9
[M-H]- 230.06048 152.5
[M+NH4]+ 249.10158 167.3
[M+K]+ 270.03092 158.3
[M+H-H2O]+ 214.06502 145.2
[M+HCOO]- 276.06596 166.5
[M+CH3COO]- 290.08161 184.7
[M+Na-2H]- 252.04243 154.2
[M]+ 231.06721 154.7
[M]- 231.06831 154.7
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.