CID 3376028

743453-44-3

Structural Information

Molecular Formula
C16H15NO3S
SMILES
CC(=CC(=O)NC1=C(C(=CS1)C2=CC=CC=C2)C(=O)O)C
InChI
InChI=1S/C16H15NO3S/c1-10(2)8-13(18)17-15-14(16(19)20)12(9-21-15)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,17,18)(H,19,20)
InChIKey
IGEOTGHPIWCSHX-UHFFFAOYSA-N
Compound name
2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.07727 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.08455 170.5
[M+Na]+ 324.06649 179.8
[M+NH4]+ 319.11109 177.0
[M+K]+ 340.04043 174.8
[M-H]- 300.06999 172.6
[M+Na-2H]- 322.05194 175.0
[M]+ 301.07672 172.5
[M]- 301.07782 172.5
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.