CID 7060535

239097-78-0

Structural Information

Molecular Formula
C9H5NOS
SMILES
C1=CC2=C(C=CS2)C=C1N=C=O
InChI
InChI=1S/C9H5NOS/c11-6-10-8-1-2-9-7(5-8)3-4-12-9/h1-5H
InChIKey
GWLZJAWTWVSHCU-UHFFFAOYSA-N
Compound name
5-isocyanato-1-benzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

77
Patents

175.00919 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.016466 131.6
[M+Na]+ 197.998408 143.2
[M-H]- 174.001914 138.8
[M+NH4]+ 193.043013 156.1
[M+K]+ 213.972348 139.9
[M+H-H2O]+ 158.006450 126.3
[M+HCOO]- 220.007391 156.3
[M+CH3COO]- 234.023041 147.5
[M+Na-2H]- 195.983856 138.5
[M]+ 175.00864142 136.5
[M]- 175.00973858 136.5
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

patents stripe