CID 3072316

141599-53-3

Structural Information

Molecular Formula
C22H22N2O4S2
SMILES
CCOC(=O)C1=C(OC2=C1C(=C(C=C2)O)CN(C)C)CSC3=NC4=CC=CC=C4S3
InChI
InChI=1S/C22H22N2O4S2/c1-4-27-21(26)20-17(12-29-22-23-14-7-5-6-8-18(14)30-22)28-16-10-9-15(25)13(19(16)20)11-24(2)3/h5-10,25H,4,11-12H2,1-3H3
InChIKey
MAXXFQUZMKODRB-UHFFFAOYSA-N
Compound name
ethyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.1021 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.10938 204.2
[M+Na]+ 465.09132 215.0
[M-H]- 441.09482 213.6
[M+NH4]+ 460.13592 218.0
[M+K]+ 481.06526 211.2
[M+H-H2O]+ 425.09936 198.9
[M+HCOO]- 487.10030 217.6
[M+CH3COO]- 501.11595 214.9
[M+Na-2H]- 463.07677 203.6
[M]+ 442.10155 217.9
[M]- 442.10265 217.9
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.