CID 2333037

1,3-benzothiazol-2-ylmethyl 4-methylbenzene-1-sulfonate

Structural Information

Molecular Formula
C15H13NO3S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC2=NC3=CC=CC=C3S2
InChI
InChI=1S/C15H13NO3S2/c1-11-6-8-12(9-7-11)21(17,18)19-10-15-16-13-4-2-3-5-14(13)20-15/h2-9H,10H2,1H3
InChIKey
GGDQIPHYCSLYFW-UHFFFAOYSA-N
Compound name
1,3-benzothiazol-2-ylmethyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

319.0337 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.040976 171.5
[M+Na]+ 342.022918 183.3
[M-H]- 318.026424 178.8
[M+NH4]+ 337.067523 188.6
[M+K]+ 357.996858 177.5
[M+H-H2O]+ 302.030960 165.4
[M+HCOO]- 364.031901 185.6
[M+CH3COO]- 378.047551 183.9
[M+Na-2H]- 340.008366 175.3
[M]+ 319.03315142 179.0
[M]- 319.03424858 179.0
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