CID 372761

Nsc648377

Structural Information

Molecular Formula
C14H13NO2S
SMILES
CC1=C(C(=O)OC1(C)C)C2=NC3=CC=CC=C3S2
InChI
InChI=1S/C14H13NO2S/c1-8-11(13(16)17-14(8,2)3)12-15-9-6-4-5-7-10(9)18-12/h4-7H,1-3H3
InChIKey
PQZQFLMZTKRGCA-UHFFFAOYSA-N
Compound name
3-(1,3-benzothiazol-2-yl)-4,5,5-trimethylfuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.0667 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.07398 154.6
[M+Na]+ 282.05592 168.3
[M-H]- 258.05942 163.9
[M+NH4]+ 277.10052 177.3
[M+K]+ 298.02986 165.3
[M+H-H2O]+ 242.06396 150.3
[M+HCOO]- 304.06490 174.3
[M+CH3COO]- 318.08055 169.8
[M+Na-2H]- 280.04137 156.9
[M]+ 259.06615 162.2
[M]- 259.06725 162.2
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.