CID 859626

436093-35-5

Structural Information

Molecular Formula
C12H11NOS
SMILES
CC1=CC=C(C=C1)C(=O)C2=C(SC=C2)N
InChI
InChI=1S/C12H11NOS/c1-8-2-4-9(5-3-8)11(14)10-6-7-15-12(10)13/h2-7H,13H2,1H3
InChIKey
UWIVAEMDLQKOIY-UHFFFAOYSA-N
Compound name
(2-aminothiophen-3-yl)-(4-methylphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

217.05614 Da
Monoisotopic Mass

3.5
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