CID 1666398

2-(3-chloropropanamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Structural Information

Molecular Formula
C12H15ClN2O2S
SMILES
C1CCC2=C(C1)C(=C(S2)NC(=O)CCCl)C(=O)N
InChI
InChI=1S/C12H15ClN2O2S/c13-6-5-9(16)15-12-10(11(14)17)7-3-1-2-4-8(7)18-12/h1-6H2,(H2,14,17)(H,15,16)
InChIKey
YDSIFVWHBFYNFG-UHFFFAOYSA-N
Compound name
2-(3-chloropropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

286.0543 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.06158 163.5
[M+Na]+ 309.04352 169.7
[M-H]- 285.04702 167.0
[M+NH4]+ 304.08812 182.6
[M+K]+ 325.01746 164.8
[M+H-H2O]+ 269.05156 158.8
[M+HCOO]- 331.05250 175.1
[M+CH3COO]- 345.06815 200.9
[M+Na-2H]- 307.02897 162.4
[M]+ 286.05375 164.2
[M]- 286.05485 164.2
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

patents stripe