CID 65354932

1-(2-amino-5-phenylthiophen-3-yl)ethan-1-one

Structural Information

Molecular Formula
C12H11NOS
SMILES
CC(=O)C1=C(SC(=C1)C2=CC=CC=C2)N
InChI
InChI=1S/C12H11NOS/c1-8(14)10-7-11(15-12(10)13)9-5-3-2-4-6-9/h2-7H,13H2,1H3
InChIKey
OLDJOSRXCZELIA-UHFFFAOYSA-N
Compound name
1-(2-amino-5-phenylthiophen-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

217.05614 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.06342 146.9
[M+Na]+ 240.04536 155.8
[M-H]- 216.04886 154.2
[M+NH4]+ 235.08996 167.5
[M+K]+ 256.01930 151.7
[M+H-H2O]+ 200.05340 140.8
[M+HCOO]- 262.05434 167.4
[M+CH3COO]- 276.06999 188.1
[M+Na-2H]- 238.03081 147.4
[M]+ 217.05559 147.7
[M]- 217.05669 147.7
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

patents stripe