CID 3488946

N-benzyl-2-(2-chloroacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Structural Information

Molecular Formula
C18H19ClN2O2S
SMILES
C1CCC2=C(C1)C(=C(S2)NC(=O)CCl)C(=O)NCC3=CC=CC=C3
InChI
InChI=1S/C18H19ClN2O2S/c19-10-15(22)21-18-16(13-8-4-5-9-14(13)24-18)17(23)20-11-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,20,23)(H,21,22)
InChIKey
NNWVQRCCPFHCKO-UHFFFAOYSA-N
Compound name
N-benzyl-2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

362.08557 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.09285 183.4
[M+Na]+ 385.07479 188.6
[M-H]- 361.07829 190.2
[M+NH4]+ 380.11939 199.4
[M+K]+ 401.04873 182.4
[M+H-H2O]+ 345.08283 177.1
[M+HCOO]- 407.08377 195.4
[M+CH3COO]- 421.09942 214.5
[M+Na-2H]- 383.06024 182.9
[M]+ 362.08502 185.0
[M]- 362.08612 185.0
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