CID 53842315

3-isocyanato-4,5,6,7-tetrahydro-1-benzothiophene

Structural Information

Molecular Formula
C9H9NOS
SMILES
C1CCC2=C(C1)C(=CS2)N=C=O
InChI
InChI=1S/C9H9NOS/c11-6-10-8-5-12-9-4-2-1-3-7(8)9/h5H,1-4H2
InChIKey
GJYVUJLLUPXCFC-UHFFFAOYSA-N
Compound name
3-isocyanato-4,5,6,7-tetrahydro-1-benzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

179.04048 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.04776 136.7
[M+Na]+ 202.02970 147.5
[M+NH4]+ 197.07430 146.9
[M+K]+ 218.00364 140.1
[M-H]- 178.03320 140.0
[M+Na-2H]- 200.01515 141.9
[M]+ 179.03993 139.5
[M]- 179.04103 139.5
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

No patent data available for this compound.