CID 5288033

5-heptyl-6-hydroxy-1,3-benzothiazole-4,7-dione

Structural Information

Molecular Formula
C14H17NO3S
SMILES
CCCCCCCC1=C(C2=C(C(=O)C1=O)SC=N2)O
InChI
InChI=1S/C14H17NO3S/c1-2-3-4-5-6-7-9-11(16)10-14(19-8-15-10)13(18)12(9)17/h8,16H,2-7H2,1H3
InChIKey
PJALLUJRPFUWAF-UHFFFAOYSA-N
Compound name
5-heptyl-4-hydroxy-1,3-benzothiazole-6,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

279.09293 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.10021 162.8
[M+Na]+ 302.08215 172.1
[M-H]- 278.08565 165.0
[M+NH4]+ 297.12675 181.1
[M+K]+ 318.05609 167.3
[M+H-H2O]+ 262.09019 157.2
[M+HCOO]- 324.09113 178.0
[M+CH3COO]- 338.10678 197.0
[M+Na-2H]- 300.06760 162.3
[M]+ 279.09238 168.3
[M]- 279.09348 168.3
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

patents stripe