CID 719918

65782-57-2

Structural Information

Molecular Formula
C15H10N2O3S2
SMILES
C1=CC=C2C(=C1)N=C(S2)SCC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C15H10N2O3S2/c18-13(10-5-7-11(8-6-10)17(19)20)9-21-15-16-12-3-1-2-4-14(12)22-15/h1-8H,9H2
InChIKey
CEWLFUSODJPNDS-UHFFFAOYSA-N
Compound name
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-nitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.01328 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.02056 170.7
[M+Na]+ 353.00250 179.0
[M-H]- 329.00600 177.4
[M+NH4]+ 348.04710 185.6
[M+K]+ 368.97644 169.0
[M+H-H2O]+ 313.01054 168.0
[M+HCOO]- 375.01148 185.2
[M+CH3COO]- 389.02713 198.8
[M+Na-2H]- 350.98795 174.8
[M]+ 330.01273 173.5
[M]- 330.01383 173.5
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.