CID 473051

6-(4-chloro-3-nitro-benzoyl)-3-methyl-1,3-benzothiazol-2-one

Structural Information

Molecular Formula
C15H9ClN2O4S
SMILES
CN1C2=C(C=C(C=C2)C(=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-])SC1=O
InChI
InChI=1S/C15H9ClN2O4S/c1-17-11-5-3-9(7-13(11)23-15(17)20)14(19)8-2-4-10(16)12(6-8)18(21)22/h2-7H,1H3
InChIKey
YHABULQZRLVYKA-UHFFFAOYSA-N
Compound name
6-(4-chloro-3-nitrobenzoyl)-3-methyl-1,3-benzothiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

347.99716 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.00444 175.2
[M+Na]+ 370.98638 186.1
[M-H]- 346.98988 183.1
[M+NH4]+ 366.03098 190.5
[M+K]+ 386.96032 176.2
[M+H-H2O]+ 330.99442 173.4
[M+HCOO]- 392.99536 190.6
[M+CH3COO]- 407.01101 202.7
[M+Na-2H]- 368.97183 178.3
[M]+ 347.99661 181.4
[M]- 347.99771 181.4
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.