CID 386705

Ethyl 3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-ylcarbamate

Structural Information

Molecular Formula
C12H14N2O2S
SMILES
CCOC(=O)NC1=C(C2=C(S1)CCCC2)C#N
InChI
InChI=1S/C12H14N2O2S/c1-2-16-12(15)14-11-9(7-13)8-5-3-4-6-10(8)17-11/h2-6H2,1H3,(H,14,15)
InChIKey
YOBTVGBWVIVOSH-UHFFFAOYSA-N
Compound name
ethyl N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

250.0776 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.08488 161.2
[M+Na]+ 273.06682 170.7
[M-H]- 249.07032 165.4
[M+NH4]+ 268.11142 179.8
[M+K]+ 289.04076 166.2
[M+H-H2O]+ 233.07486 149.3
[M+HCOO]- 295.07580 174.8
[M+CH3COO]- 309.09145 204.3
[M+Na-2H]- 271.05227 161.8
[M]+ 250.07705 157.7
[M]- 250.07815 157.7
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.