CID 473057

3-benzyl-6-(3-nitrobenzoyl)-1,3-benzothiazol-2-one

Structural Information

Molecular Formula
C21H14N2O4S
SMILES
C1=CC=C(C=C1)CN2C3=C(C=C(C=C3)C(=O)C4=CC(=CC=C4)[N+](=O)[O-])SC2=O
InChI
InChI=1S/C21H14N2O4S/c24-20(15-7-4-8-17(11-15)23(26)27)16-9-10-18-19(12-16)28-21(25)22(18)13-14-5-2-1-3-6-14/h1-12H,13H2
InChIKey
PJGVVPJDHZBUHY-UHFFFAOYSA-N
Compound name
3-benzyl-6-(3-nitrobenzoyl)-1,3-benzothiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

390.0674 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.07468 191.0
[M+Na]+ 413.05662 198.9
[M-H]- 389.06012 201.3
[M+NH4]+ 408.10122 202.7
[M+K]+ 429.03056 188.7
[M+H-H2O]+ 373.06466 186.1
[M+HCOO]- 435.06560 210.2
[M+CH3COO]- 449.08125 211.9
[M+Na-2H]- 411.04207 194.5
[M]+ 390.06685 193.8
[M]- 390.06795 193.8
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.