CID 707973

219620-46-9

Structural Information

Molecular Formula
C11H14ClNO3S
SMILES
CCC1=CC(=C(S1)NC(=O)CCl)C(=O)OCC
InChI
InChI=1S/C11H14ClNO3S/c1-3-7-5-8(11(15)16-4-2)10(17-7)13-9(14)6-12/h5H,3-4,6H2,1-2H3,(H,13,14)
InChIKey
NTUBLCKCUAPLJH-UHFFFAOYSA-N
Compound name
ethyl 2-[(2-chloroacetyl)amino]-5-ethylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

275.0383 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.04558 161.3
[M+Na]+ 298.02752 169.4
[M-H]- 274.03102 165.5
[M+NH4]+ 293.07212 180.7
[M+K]+ 314.00146 165.5
[M+H-H2O]+ 258.03556 156.5
[M+HCOO]- 320.03650 176.0
[M+CH3COO]- 334.05215 196.7
[M+Na-2H]- 296.01297 159.5
[M]+ 275.03775 168.2
[M]- 275.03885 168.2
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