CID 2239

Arotinolol

Structural Information

Molecular Formula
C15H21N3O2S3
SMILES
CC(C)(C)NCC(CSC1=NC(=CS1)C2=CC=C(S2)C(=O)N)O
InChI
InChI=1S/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20)
InChIKey
BHIAIPWSVYSKJS-UHFFFAOYSA-N
Compound name
5-[2-[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

83
References

7609
Patents

371.0796 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.08688 184.7
[M+Na]+ 394.06882 191.7
[M-H]- 370.07232 187.9
[M+NH4]+ 389.11342 198.6
[M+K]+ 410.04276 184.8
[M+H-H2O]+ 354.07686 178.7
[M+HCOO]- 416.07780 190.7
[M+CH3COO]- 430.09345 213.9
[M+Na-2H]- 392.05427 181.7
[M]+ 371.07905 187.4
[M]- 371.08015 187.4
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.