CID 473048

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

Structural Information

Molecular Formula
C15H10N2O4S
SMILES
CN1C2=C(C=C(C=C2)C(=O)C3=CC(=CC=C3)[N+](=O)[O-])SC1=O
InChI
InChI=1S/C15H10N2O4S/c1-16-12-6-5-10(8-13(12)22-15(16)19)14(18)9-3-2-4-11(7-9)17(20)21/h2-8H,1H3
InChIKey
PJCWPDGFKKPPQB-UHFFFAOYSA-N
Compound name
3-methyl-6-(3-nitrobenzoyl)-1,3-benzothiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.03613 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.04341 168.1
[M+Na]+ 337.02535 177.9
[M-H]- 313.02885 176.0
[M+NH4]+ 332.06995 183.7
[M+K]+ 352.99929 169.1
[M+H-H2O]+ 297.03339 165.2
[M+HCOO]- 359.03433 188.2
[M+CH3COO]- 373.04998 197.8
[M+Na-2H]- 335.01080 172.4
[M]+ 314.03558 171.7
[M]- 314.03668 171.7
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.