CID 12198617

Thiothinone

Structural Information

Molecular Formula
C8H11NOS
SMILES
CC(C(=O)C1=CC=CS1)NC
InChI
InChI=1S/C8H11NOS/c1-6(9-2)8(10)7-4-3-5-11-7/h3-6,9H,1-2H3
InChIKey
DOZQPYDMJMLVKX-UHFFFAOYSA-N
Compound name
2-(methylamino)-1-thiophen-2-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

14
Patents

169.05614 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.06342 136.9
[M+Na]+ 192.04536 143.8
[M-H]- 168.04886 140.8
[M+NH4]+ 187.08996 159.2
[M+K]+ 208.01930 142.2
[M+H-H2O]+ 152.05340 131.2
[M+HCOO]- 214.05434 156.4
[M+CH3COO]- 228.06999 179.9
[M+Na-2H]- 190.03081 137.9
[M]+ 169.05559 138.1
[M]- 169.05669 138.1
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