CID 3761665

565165-67-5

Structural Information

Molecular Formula
C16H16ClNO3S
SMILES
CCOC(=O)C1=C(SC(=C1)C2=CC=CC=C2)NC(=O)C(C)Cl
InChI
InChI=1S/C16H16ClNO3S/c1-3-21-16(20)12-9-13(11-7-5-4-6-8-11)22-15(12)18-14(19)10(2)17/h4-10H,3H2,1-2H3,(H,18,19)
InChIKey
CCNVDQZHTPOGTD-UHFFFAOYSA-N
Compound name
ethyl 2-(2-chloropropanoylamino)-5-phenylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.05396 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.06124 178.0
[M+Na]+ 360.04318 185.0
[M-H]- 336.04668 185.2
[M+NH4]+ 355.08778 194.5
[M+K]+ 376.01712 180.3
[M+H-H2O]+ 320.05122 171.9
[M+HCOO]- 382.05216 191.8
[M+CH3COO]- 396.06781 208.1
[M+Na-2H]- 358.02863 175.2
[M]+ 337.05341 184.1
[M]- 337.05451 184.1
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.