CID 676237

93523-17-2

Structural Information

Molecular Formula
C13H12BrNOS
SMILES
C1=CSC(=C1)C(=O)CCNC2=CC=C(C=C2)Br
InChI
InChI=1S/C13H12BrNOS/c14-10-3-5-11(6-4-10)15-8-7-12(16)13-2-1-9-17-13/h1-6,9,15H,7-8H2
InChIKey
MIXZWNKFQICKIW-UHFFFAOYSA-N
Compound name
3-(4-bromoanilino)-1-thiophen-2-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.9823 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.98958 157.0
[M+Na]+ 331.97152 168.0
[M-H]- 307.97502 166.5
[M+NH4]+ 327.01612 177.6
[M+K]+ 347.94546 155.3
[M+H-H2O]+ 291.97956 156.4
[M+HCOO]- 353.98050 175.6
[M+CH3COO]- 367.99615 199.9
[M+Na-2H]- 329.95697 160.4
[M]+ 308.98175 177.3
[M]- 308.98285 177.3
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.