CID 95762

2-(2-nitrophenyl)benzothiazole

Structural Information

Molecular Formula
C13H8N2O2S
SMILES
C1=CC=C(C(=C1)C2=NC3=CC=CC=C3S2)[N+](=O)[O-]
InChI
InChI=1S/C13H8N2O2S/c16-15(17)11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)18-13/h1-8H
InChIKey
SFJCNIFMWRMVCX-UHFFFAOYSA-N
Compound name
2-(2-nitrophenyl)-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

38
Patents

256.03064 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.03792 152.4
[M+Na]+ 279.01986 162.2
[M-H]- 255.02336 160.0
[M+NH4]+ 274.06446 170.6
[M+K]+ 294.99380 153.3
[M+H-H2O]+ 239.02790 149.7
[M+HCOO]- 301.02884 173.9
[M+CH3COO]- 315.04449 186.6
[M+Na-2H]- 277.00531 159.6
[M]+ 256.03009 154.1
[M]- 256.03119 154.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe