CID 20537301

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

Structural Information

Molecular Formula
C9H9NOS
SMILES
C1CC(C2=C(C1)SC=C2)N=C=O
InChI
InChI=1S/C9H9NOS/c11-6-10-8-2-1-3-9-7(8)4-5-12-9/h4-5,8H,1-3H2
InChIKey
KWCVBPCODOEVHJ-UHFFFAOYSA-N
Compound name
4-isocyanato-4,5,6,7-tetrahydro-1-benzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

179.04048 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.04776 135.2
[M+Na]+ 202.02970 143.6
[M-H]- 178.03320 141.2
[M+NH4]+ 197.07430 159.2
[M+K]+ 218.00364 140.9
[M+H-H2O]+ 162.03774 129.9
[M+HCOO]- 224.03868 155.6
[M+CH3COO]- 238.05433 181.4
[M+Na-2H]- 200.01515 139.3
[M]+ 179.03993 135.9
[M]- 179.04103 135.9
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