CID 3643686

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

Structural Information

Molecular Formula
C10H6N2OS
SMILES
C1=CC=C2C(=C1)N=C(S2)C(C=O)C#N
InChI
InChI=1S/C10H6N2OS/c11-5-7(6-13)10-12-8-3-1-2-4-9(8)14-10/h1-4,6-7H
InChIKey
OOUQWCSFFLPIRX-UHFFFAOYSA-N
Compound name
2-(1,3-benzothiazol-2-yl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

202.02008 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.02736 139.5
[M+Na]+ 225.00930 152.1
[M+NH4]+ 220.05390 145.2
[M+K]+ 240.98324 142.3
[M-H]- 201.01280 134.2
[M+Na-2H]- 222.99475 143.4
[M]+ 202.01953 139.4
[M]- 202.02063 139.4
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