CID 6444946

Brn 1083840

Structural Information

Molecular Formula
C13H12N2O3S
SMILES
C1CCC2=C(C1)N=C(S2)/C=C/C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C13H12N2O3S/c16-15(17)13-8-6-9(18-13)5-7-12-14-10-3-1-2-4-11(10)19-12/h5-8H,1-4H2/b7-5+
InChIKey
TVCRCUFYZXKBGB-FNORWQNLSA-N
Compound name
2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.05685 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.06413 161.3
[M+Na]+ 299.04607 169.3
[M-H]- 275.04957 169.1
[M+NH4]+ 294.09067 179.1
[M+K]+ 315.02001 162.4
[M+H-H2O]+ 259.05411 159.8
[M+HCOO]- 321.05505 180.3
[M+CH3COO]- 335.07070 188.0
[M+Na-2H]- 297.03152 164.9
[M]+ 276.05630 162.2
[M]- 276.05740 162.2
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.