CID 1112312

Ethyl 5-chloro-2-[(chloroacetyl)amino]-4-(4-methylphenyl)-3-thiophenecarboxylate

Structural Information

Molecular Formula
C16H15Cl2NO3S
SMILES
CCOC(=O)C1=C(SC(=C1C2=CC=C(C=C2)C)Cl)NC(=O)CCl
InChI
InChI=1S/C16H15Cl2NO3S/c1-3-22-16(21)13-12(10-6-4-9(2)5-7-10)14(18)23-15(13)19-11(20)8-17/h4-7H,3,8H2,1-2H3,(H,19,20)
InChIKey
XAVVYBHSXRJLIY-UHFFFAOYSA-N
Compound name
ethyl 5-chloro-2-[(2-chloroacetyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.01498 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.02226 183.0
[M+Na]+ 394.00420 192.3
[M-H]- 370.00770 190.2
[M+NH4]+ 389.04880 199.2
[M+K]+ 409.97814 186.0
[M+H-H2O]+ 354.01224 178.2
[M+HCOO]- 416.01318 192.7
[M+CH3COO]- 430.02883 213.7
[M+Na-2H]- 391.98965 179.4
[M]+ 371.01443 191.5
[M]- 371.01553 191.5
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.