CID 837895

296274-52-7

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
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

literature stripe

Patent stripe

patents stripe