CID 93334

2-oxo-3(2h)-benzothiazolacetonitrile

Structural Information

Molecular Formula
C9H6N2OS
SMILES
C1=CC=C2C(=C1)N(C(=O)S2)CC#N
InChI
InChI=1S/C9H6N2OS/c10-5-6-11-7-3-1-2-4-8(7)13-9(11)12/h1-4H,6H2
InChIKey
TXOKQMSSJAIOPM-UHFFFAOYSA-N
Compound name
2-(2-oxo-1,3-benzothiazol-3-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

190.02008 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.027356 143.1
[M+Na]+ 213.009298 157.6
[M-H]- 189.012804 147.2
[M+NH4]+ 208.053903 163.3
[M+K]+ 228.983238 152.5
[M+H-H2O]+ 173.017340 130.8
[M+HCOO]- 235.018281 160.1
[M+CH3COO]- 249.033931 156.3
[M+Na-2H]- 210.994746 147.4
[M]+ 190.01953142 142.8
[M]- 190.02062858 142.8
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