CID 465173

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

Structural Information

Molecular Formula
C14H18N2O2S2
SMILES
CC(C)(C)NC(=O)OCCN1C(=S)C2=CC=CC=C2S1
InChI
InChI=1S/C14H18N2O2S2/c1-14(2,3)15-13(17)18-9-8-16-12(19)10-6-4-5-7-11(10)20-16/h4-7H,8-9H2,1-3H3,(H,15,17)
InChIKey
IEXYIDDRNDRVMA-UHFFFAOYSA-N
Compound name
2-(3-sulfanylidene-1,2-benzothiazol-2-yl)ethyl N-tert-butylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

310.08096 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.08824 171.1
[M+Na]+ 333.07018 180.6
[M-H]- 309.07368 174.6
[M+NH4]+ 328.11478 188.6
[M+K]+ 349.04412 175.3
[M+H-H2O]+ 293.07822 165.3
[M+HCOO]- 355.07916 183.2
[M+CH3COO]- 369.09481 203.0
[M+Na-2H]- 331.05563 172.7
[M]+ 310.08041 177.7
[M]- 310.08151 177.7
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.