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]+ 262.02992 156.0
[M+Na]+ 284.01186 165.3
[M-H]- 260.01536 160.7
[M+NH4]+ 279.05646 176.2
[M+K]+ 299.98580 161.7
[M+H-H2O]+ 244.01990 151.7
[M+HCOO]- 306.02084 171.0
[M+CH3COO]- 320.03649 195.0
[M+Na-2H]- 281.99731 154.0
[M]+ 261.02209 162.9
[M]- 261.02319 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.