CID 126817081

41469-51-6

Structural Information

Molecular Formula
C8H9NOS
SMILES
C1CS(=N)(=O)C2=CC=CC=C21
InChI
InChI=1S/C8H9NOS/c9-11(10)6-5-7-3-1-2-4-8(7)11/h1-4,9H,5-6H2
InChIKey
AZSHKZOCPXDJLI-UHFFFAOYSA-N
Compound name
1-imino-2,3-dihydro-1-benzothiophene 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

167.04048 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.04776 129.7
[M+Na]+ 190.02970 140.0
[M-H]- 166.03320 135.0
[M+NH4]+ 185.07430 155.6
[M+K]+ 206.00364 136.4
[M+H-H2O]+ 150.03774 125.5
[M+HCOO]- 212.03868 150.3
[M+CH3COO]- 226.05433 144.6
[M+Na-2H]- 188.01515 136.2
[M]+ 167.03993 130.0
[M]- 167.04103 130.0
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