CID 4962487

2,4-dimethyl 5-(2-chloroacetamido)-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate

Structural Information

Molecular Formula
C13H14ClNO7S
SMILES
COC(=O)CC1=C(SC(=C1C(=O)OC)NC(=O)CCl)C(=O)OC
InChI
InChI=1S/C13H14ClNO7S/c1-20-8(17)4-6-9(12(18)21-2)11(15-7(16)5-14)23-10(6)13(19)22-3/h4-5H2,1-3H3,(H,15,16)
InChIKey
WTBGOLIAWJFKPS-UHFFFAOYSA-N
Compound name
dimethyl 5-[(2-chloroacetyl)amino]-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.01794 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.02522 177.0
[M+Na]+ 386.00716 184.0
[M-H]- 362.01066 181.4
[M+NH4]+ 381.05176 192.5
[M+K]+ 401.98110 182.2
[M+H-H2O]+ 346.01520 172.2
[M+HCOO]- 408.01614 190.4
[M+CH3COO]- 422.03179 211.3
[M+Na-2H]- 383.99261 172.9
[M]+ 363.01739 188.1
[M]- 363.01849 188.1
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.