CID 72157

Tioxidazole

Structural Information

Molecular Formula
C12H14N2O3S
SMILES
CCCOC1=CC2=C(C=C1)N=C(S2)NC(=O)OC
InChI
InChI=1S/C12H14N2O3S/c1-3-6-17-8-4-5-9-10(7-8)18-11(13-9)14-12(15)16-2/h4-5,7H,3,6H2,1-2H3,(H,13,14,15)
InChIKey
HLLICFJUWSZHRJ-UHFFFAOYSA-N
Compound name
methyl N-(6-propoxy-1,3-benzothiazol-2-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

10
References

40742
Patents

266.0725 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.079776 157.3
[M+Na]+ 289.061718 166.9
[M-H]- 265.065224 161.4
[M+NH4]+ 284.106323 176.2
[M+K]+ 305.035658 164.0
[M+H-H2O]+ 249.069760 150.7
[M+HCOO]- 311.070701 177.4
[M+CH3COO]- 325.086351 195.8
[M+Na-2H]- 287.047166 160.8
[M]+ 266.07195142 165.1
[M]- 266.07304858 165.1
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