CID 465171

2-(3-thioxo-1,2-benzothiazol-2-yl)ethyl n-isopropylcarbamate

Structural Information

Molecular Formula
C13H16N2O2S2
SMILES
CC(C)NC(=O)OCCN1C(=S)C2=CC=CC=C2S1
InChI
InChI=1S/C13H16N2O2S2/c1-9(2)14-13(16)17-8-7-15-12(18)10-5-3-4-6-11(10)19-15/h3-6,9H,7-8H2,1-2H3,(H,14,16)
InChIKey
WATKSRODZVZYHQ-UHFFFAOYSA-N
Compound name
2-(3-sulfanylidene-1,2-benzothiazol-2-yl)ethyl N-propan-2-ylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

296.0653 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.07258 164.5
[M+Na]+ 319.05452 173.8
[M-H]- 295.05802 168.0
[M+NH4]+ 314.09912 182.3
[M+K]+ 335.02846 168.7
[M+H-H2O]+ 279.06256 158.4
[M+HCOO]- 341.06350 177.3
[M+CH3COO]- 355.07915 201.2
[M+Na-2H]- 317.03997 164.7
[M]+ 296.06475 170.8
[M]- 296.06585 170.8
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

No patent data available for this compound.