CID 83914737

4-isocyanato-1-benzothiophene

Structural Information

Molecular Formula
C9H5NOS
SMILES
C1=CC(=C2C=CSC2=C1)N=C=O
InChI
InChI=1S/C9H5NOS/c11-6-10-8-2-1-3-9-7(8)4-5-12-9/h1-5H
InChIKey
MICYTEVCYSNGJQ-UHFFFAOYSA-N
Compound name
4-isocyanato-1-benzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

175.00919 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.01647 131.6
[M+Na]+ 197.99841 143.2
[M-H]- 174.00191 138.8
[M+NH4]+ 193.04301 156.1
[M+K]+ 213.97235 139.9
[M+H-H2O]+ 158.00645 126.3
[M+HCOO]- 220.00739 156.3
[M+CH3COO]- 234.02304 147.5
[M+Na-2H]- 195.98386 138.5
[M]+ 175.00864 136.5
[M]- 175.00974 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