CID 1536902

356568-66-6

Structural Information

Molecular Formula
C14H12ClNO3S
SMILES
COC(=O)C1=C(SC=C1C2=CC=CC=C2)NC(=O)CCl
InChI
InChI=1S/C14H12ClNO3S/c1-19-14(18)12-10(9-5-3-2-4-6-9)8-20-13(12)16-11(17)7-15/h2-6,8H,7H2,1H3,(H,16,17)
InChIKey
QVZIDNLJEOTBPT-UHFFFAOYSA-N
Compound name
methyl 2-[(2-chloroacetyl)amino]-4-phenylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.02264 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.02992 169.1
[M+Na]+ 332.01186 177.4
[M-H]- 308.01536 176.6
[M+NH4]+ 327.05646 186.9
[M+K]+ 347.98580 172.6
[M+H-H2O]+ 292.01990 163.3
[M+HCOO]- 354.02084 184.6
[M+CH3COO]- 368.03649 201.3
[M+Na-2H]- 329.99731 168.3
[M]+ 309.02209 175.0
[M]- 309.02319 175.0
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.