CID 3671991

436090-09-4

Structural Information

Molecular Formula
C12H15ClN2O2S
SMILES
CC1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)CCl
InChI
InChI=1S/C12H15ClN2O2S/c1-6-2-3-7-8(4-6)18-12(10(7)11(14)17)15-9(16)5-13/h6H,2-5H2,1H3,(H2,14,17)(H,15,16)
InChIKey
LHOIRLRBNWOTOD-UHFFFAOYSA-N
Compound name
2-[(2-chloroacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.0543 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.06158 163.6
[M+Na]+ 309.04352 170.7
[M-H]- 285.04702 167.5
[M+NH4]+ 304.08812 183.0
[M+K]+ 325.01746 165.8
[M+H-H2O]+ 269.05156 159.3
[M+HCOO]- 331.05250 175.1
[M+CH3COO]- 345.06815 202.2
[M+Na-2H]- 307.02897 161.8
[M]+ 286.05375 164.7
[M]- 286.05485 164.7
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.