CID 9579377

Chembl4076589

Structural Information

Molecular Formula
C14H9N3O2S
SMILES
C1=CC=C2C(=C1)N=C(S2)/N=C/C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C14H9N3O2S/c18-17(19)11-5-3-4-10(8-11)9-15-14-16-12-6-1-2-7-13(12)20-14/h1-9H/b15-9+
InChIKey
BELDGJOBVUQMQA-OQLLNIDSSA-N
Compound name
(E)-N-(1,3-benzothiazol-2-yl)-1-(3-nitrophenyl)methanimine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

283.04153 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.04881 159.7
[M+Na]+ 306.03075 168.7
[M-H]- 282.03425 168.3
[M+NH4]+ 301.07535 176.9
[M+K]+ 322.00469 159.7
[M+H-H2O]+ 266.03879 156.1
[M+HCOO]- 328.03973 183.3
[M+CH3COO]- 342.05538 195.3
[M+Na-2H]- 304.01620 167.5
[M]+ 283.04098 161.9
[M]- 283.04208 161.9
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

No patent data available for this compound.