CID 2068114

448199-06-2

Structural Information

Molecular Formula
C10H12ClNO3S
SMILES
CC1=C(SC(=C1C(=O)OC)NC(=O)CCl)C
InChI
InChI=1S/C10H12ClNO3S/c1-5-6(2)16-9(12-7(13)4-11)8(5)10(14)15-3/h4H2,1-3H3,(H,12,13)
InChIKey
NOTNYHFFCYKXLU-UHFFFAOYSA-N
Compound name
methyl 2-[(2-chloroacetyl)amino]-4,5-dimethylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.02264 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.029916 156.0
[M+Na]+ 284.011858 165.3
[M-H]- 260.015364 160.7
[M+NH4]+ 279.056463 176.2
[M+K]+ 299.985798 161.7
[M+H-H2O]+ 244.019900 151.7
[M+HCOO]- 306.020841 171.0
[M+CH3COO]- 320.036491 195.0
[M+Na-2H]- 281.997306 154.0
[M]+ 261.02209142 162.9
[M]- 261.02318858 162.9
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.