CID 1536901

314245-35-7

Structural Information

Molecular Formula
C11H12ClNO5S
SMILES
CC1=C(SC(=C1C(=O)OC)NC(=O)CCl)C(=O)OC
InChI
InChI=1S/C11H12ClNO5S/c1-5-7(10(15)17-2)9(13-6(14)4-12)19-8(5)11(16)18-3/h4H2,1-3H3,(H,13,14)
InChIKey
KCXXOKQRUUODQO-UHFFFAOYSA-N
Compound name
dimethyl 5-[(2-chloroacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.01248 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.01976 164.8
[M+Na]+ 328.00170 173.2
[M-H]- 304.00520 169.4
[M+NH4]+ 323.04630 182.9
[M+K]+ 343.97564 170.5
[M+H-H2O]+ 288.00974 160.2
[M+HCOO]- 350.01068 179.1
[M+CH3COO]- 364.02633 201.6
[M+Na-2H]- 325.98715 161.9
[M]+ 305.01193 173.6
[M]- 305.01303 173.6
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.