CID 2807849

105707-24-2

Structural Information

Molecular Formula
C12H11NOS
SMILES
CC(=O)C1=C(C=C(S1)C2=CC=CC=C2)N
InChI
InChI=1S/C12H11NOS/c1-8(14)12-10(13)7-11(15-12)9-5-3-2-4-6-9/h2-7H,13H2,1H3
InChIKey
QAHOJPMILKVSAA-UHFFFAOYSA-N
Compound name
1-(3-amino-5-phenylthiophen-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

35
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

literature stripe

Patent stripe

patents stripe