CID 23080937

321309-37-9

Structural Information

Molecular Formula
C9H5NOS
SMILES
C1=CC=C2C(=C1)C(=CS2)N=C=O
InChI
InChI=1S/C9H5NOS/c11-6-10-8-5-12-9-4-2-1-3-7(8)9/h1-5H
InChIKey
YGEINYXQDXAXPD-UHFFFAOYSA-N
Compound name
3-isocyanato-1-benzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

175.00919 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.01647 133.2
[M+Na]+ 197.99841 146.8
[M+NH4]+ 193.04301 143.6
[M+K]+ 213.97235 138.7
[M-H]- 174.00191 137.1
[M+Na-2H]- 195.98386 141.0
[M]+ 175.00864 136.8
[M]- 175.00974 136.8
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