CID 1190625

N,n-diethyl-2-[(2-thienylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Structural Information

Molecular Formula
C18H22N2O2S2
SMILES
CCN(CC)C(=O)C1=C(SC2=C1CCCC2)NC(=O)C3=CC=CS3
InChI
InChI=1S/C18H22N2O2S2/c1-3-20(4-2)18(22)15-12-8-5-6-9-13(12)24-17(15)19-16(21)14-10-7-11-23-14/h7,10-11H,3-6,8-9H2,1-2H3,(H,19,21)
InChIKey
NZTHBWHANVWSRX-UHFFFAOYSA-N
Compound name
N,N-diethyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

362.11227 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.11955 186.8
[M+Na]+ 385.10149 192.7
[M-H]- 361.10499 195.3
[M+NH4]+ 380.14609 204.9
[M+K]+ 401.07543 188.8
[M+H-H2O]+ 345.10953 180.9
[M+HCOO]- 407.11047 200.3
[M+CH3COO]- 421.12612 217.9
[M+Na-2H]- 383.08694 183.7
[M]+ 362.11172 191.2
[M]- 362.11282 191.2
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

patents stripe