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

32
Patents

174.02516 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.032436 139.4
[M+Na]+ 197.014378 153.2
[M-H]- 173.017884 143.2
[M+NH4]+ 192.058983 160.1
[M+K]+ 212.988318 148.1
[M+H-H2O]+ 157.022420 127.0
[M+HCOO]- 219.023361 156.2
[M+CH3COO]- 233.039011 152.5
[M+Na-2H]- 194.999826 144.4
[M]+ 174.02461142 138.2
[M]- 174.02570858 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