CID 821891

2-(1,2-benzothiazol-3-yl)acetonitrile

Structural Information

Molecular Formula
C9H6N2S
SMILES
C1=CC=C2C(=C1)C(=NS2)CC#N
InChI
InChI=1S/C9H6N2S/c10-6-5-8-7-3-1-2-4-9(7)12-11-8/h1-4H,5H2
InChIKey
ABFZQFLAPMDSLN-UHFFFAOYSA-N
Compound name
2-(1,2-benzothiazol-3-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

174.02516 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.03244 132.4
[M+Na]+ 197.01438 145.9
[M+NH4]+ 192.05898 139.1
[M+K]+ 212.98832 135.3
[M-H]- 173.01788 128.0
[M+Na-2H]- 194.99983 137.3
[M]+ 174.02461 132.8
[M]- 174.02571 132.8
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