CID 465172

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

310.08096 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.08824 168.1
[M+Na]+ 333.07018 177.4
[M-H]- 309.07368 171.4
[M+NH4]+ 328.11478 185.5
[M+K]+ 349.04412 171.5
[M+H-H2O]+ 293.07822 161.7
[M+HCOO]- 355.07916 181.8
[M+CH3COO]- 369.09481 203.3
[M+Na-2H]- 331.05563 168.8
[M]+ 310.08041 175.3
[M]- 310.08151 175.3
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.