CID 393016

Nsc694264

Structural Information

Molecular Formula
C14H8N4O2S
SMILES
C1=CC=C2C(=C1)N=C(S2)C(C#N)C3=C(C=CC=N3)[N+](=O)[O-]
InChI
InChI=1S/C14H8N4O2S/c15-8-9(13-11(18(19)20)5-3-7-16-13)14-17-10-4-1-2-6-12(10)21-14/h1-7,9H
InChIKey
GSVVNAZQOZTAKL-UHFFFAOYSA-N
Compound name
2-(1,3-benzothiazol-2-yl)-2-(3-nitropyridin-2-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.0368 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.04408 175.0
[M+Na]+ 319.02602 185.5
[M-H]- 295.02952 179.0
[M+NH4]+ 314.07062 187.7
[M+K]+ 334.99996 175.4
[M+H-H2O]+ 279.03406 163.7
[M+HCOO]- 341.03500 189.4
[M+CH3COO]- 355.05065 204.9
[M+Na-2H]- 317.01147 179.0
[M]+ 296.03625 170.7
[M]- 296.03735 170.7
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

No patent data available for this compound.