CID 2453608

565207-41-2

Structural Information

Molecular Formula
C12H15ClN2O4S
SMILES
CCOC(=O)C1=C(SC(=C1C)C(=O)NC)NC(=O)CCl
InChI
InChI=1S/C12H15ClN2O4S/c1-4-19-12(18)8-6(2)9(10(17)14-3)20-11(8)15-7(16)5-13/h4-5H2,1-3H3,(H,14,17)(H,15,16)
InChIKey
VUWQJUYSHKIPDI-UHFFFAOYSA-N
Compound name
ethyl 2-[(2-chloroacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.0441 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.05138 171.6
[M+Na]+ 341.03332 178.8
[M-H]- 317.03682 175.8
[M+NH4]+ 336.07792 188.8
[M+K]+ 357.00726 175.2
[M+H-H2O]+ 301.04136 166.4
[M+HCOO]- 363.04230 186.2
[M+CH3COO]- 377.05795 207.6
[M+Na-2H]- 339.01877 168.4
[M]+ 318.04355 178.5
[M]- 318.04465 178.5
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

No patent data available for this compound.