CID 511725

Benzo[d]isothiazol-3-yl-(3-nitro-furan-2-ylmethylene)-amine

Structural Information

Molecular Formula
C12H7N3O3S
SMILES
C1=CC=C2C(=C1)C(=NS2)N=CC3=C(C=CO3)[N+](=O)[O-]
InChI
InChI=1S/C12H7N3O3S/c16-15(17)9-5-6-18-10(9)7-13-12-8-3-1-2-4-11(8)19-14-12/h1-7H
InChIKey
YPIIRCXHUGWEQE-UHFFFAOYSA-N
Compound name
N-(1,2-benzothiazol-3-yl)-1-(3-nitrofuran-2-yl)methanimine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

273.0208 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.02808 157.3
[M+Na]+ 296.01002 167.2
[M-H]- 272.01352 167.4
[M+NH4]+ 291.05462 175.6
[M+K]+ 311.98396 160.8
[M+H-H2O]+ 256.01806 155.2
[M+HCOO]- 318.01900 181.9
[M+CH3COO]- 332.03465 191.7
[M+Na-2H]- 293.99547 164.4
[M]+ 273.02025 161.7
[M]- 273.02135 161.7
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.