CID 53235992

799012-78-5

Structural Information

Molecular Formula
C8H8ClNO2S
SMILES
C1[C@@H](O1)CNC(=O)C2=CC=C(S2)Cl
InChI
InChI=1S/C8H8ClNO2S/c9-7-2-1-6(13-7)8(11)10-3-5-4-12-5/h1-2,5H,3-4H2,(H,10,11)/t5-/m0/s1
InChIKey
LLRCNCXTSFGOGG-YFKPBYRVSA-N
Compound name
5-chloro-N-[[(2S)-oxiran-2-yl]methyl]thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

107
Patents

216.99643 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.003706 136.6
[M+Na]+ 239.985648 146.7
[M-H]- 215.989154 145.1
[M+NH4]+ 235.030253 151.9
[M+K]+ 255.959588 143.4
[M+H-H2O]+ 199.993690 131.4
[M+HCOO]- 261.994631 152.5
[M+CH3COO]- 276.010281 186.9
[M+Na-2H]- 237.971096 139.7
[M]+ 216.99588142 143.5
[M]- 216.99697858 143.5
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