CID 473050

Oprea1_751948

Structural Information

Molecular Formula
C16H13NO2S
SMILES
CC1=CC(=CC=C1)C(=O)C2=CC3=C(C=C2)N(C(=O)S3)C
InChI
InChI=1S/C16H13NO2S/c1-10-4-3-5-11(8-10)15(18)12-6-7-13-14(9-12)20-16(19)17(13)2/h3-9H,1-2H3
InChIKey
MGNUXTCGVVQFLK-UHFFFAOYSA-N
Compound name
3-methyl-6-(3-methylbenzoyl)-1,3-benzothiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

283.0667 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.07398 162.3
[M+Na]+ 306.05592 174.7
[M-H]- 282.05942 170.5
[M+NH4]+ 301.10052 181.0
[M+K]+ 322.02986 169.3
[M+H-H2O]+ 266.06396 155.7
[M+HCOO]- 328.06490 181.6
[M+CH3COO]- 342.08055 176.0
[M+Na-2H]- 304.04137 163.9
[M]+ 283.06615 168.6
[M]- 283.06725 168.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.