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

37
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 139.4
[M+Na]+ 197.01438 153.2
[M-H]- 173.01788 143.2
[M+NH4]+ 192.05898 160.1
[M+K]+ 212.98832 148.1
[M+H-H2O]+ 157.02242 127.0
[M+HCOO]- 219.02336 156.2
[M+CH3COO]- 233.03901 152.5
[M+Na-2H]- 194.99983 144.4
[M]+ 174.02461 138.2
[M]- 174.02571 138.2
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