CID 473049

6-[3-(dimethylamino)benzoyl]-3-methyl-1,3-benzothiazol-2-one

Structural Information

Molecular Formula
C17H16N2O2S
SMILES
CN1C2=C(C=C(C=C2)C(=O)C3=CC(=CC=C3)N(C)C)SC1=O
InChI
InChI=1S/C17H16N2O2S/c1-18(2)13-6-4-5-11(9-13)16(20)12-7-8-14-15(10-12)22-17(21)19(14)3/h4-10H,1-3H3
InChIKey
YPZIWLBSQSIYEB-UHFFFAOYSA-N
Compound name
6-[3-(dimethylamino)benzoyl]-3-methyl-1,3-benzothiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.09326 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.100536 171.0
[M+Na]+ 335.082478 181.9
[M-H]- 311.085984 180.2
[M+NH4]+ 330.127083 188.6
[M+K]+ 351.056418 177.6
[M+H-H2O]+ 295.090520 163.5
[M+HCOO]- 357.091461 191.2
[M+CH3COO]- 371.107111 210.8
[M+Na-2H]- 333.067926 172.2
[M]+ 312.09271142 178.1
[M]- 312.09380858 178.1
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.