CID 3016416

Uhdbt

Structural Information

Molecular Formula
C18H25NO3S
SMILES
CCCCCCCCCCCC1=C(C2=C(C(=O)C1=O)SC=N2)O
InChI
InChI=1S/C18H25NO3S/c1-2-3-4-5-6-7-8-9-10-11-13-15(20)14-18(23-12-19-14)17(22)16(13)21/h12,20H,2-11H2,1H3
InChIKey
VSIBLXWNANVQDH-UHFFFAOYSA-N
Compound name
4-hydroxy-5-undecyl-1,3-benzothiazole-6,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

31
References

10
Patents

335.15552 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.16280 180.4
[M+Na]+ 358.14474 187.9
[M-H]- 334.14824 181.8
[M+NH4]+ 353.18934 196.3
[M+K]+ 374.11868 182.2
[M+H-H2O]+ 318.15278 174.0
[M+HCOO]- 380.15372 194.2
[M+CH3COO]- 394.16937 208.9
[M+Na-2H]- 356.13019 177.9
[M]+ 335.15497 187.2
[M]- 335.15607 187.2
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