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

5
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 148.4
[M+Na]+ 225.00930 161.4
[M-H]- 201.01280 152.0
[M+NH4]+ 220.05390 167.7
[M+K]+ 240.98324 156.4
[M+H-H2O]+ 185.01734 135.7
[M+HCOO]- 247.01828 164.1
[M+CH3COO]- 261.03393 160.7
[M+Na-2H]- 222.99475 151.8
[M]+ 202.01953 147.5
[M]- 202.02063 147.5
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