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

82
References

7267
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 182.9
[M+Na]+ 394.06882 188.3
[M+NH4]+ 389.11342 189.0
[M+K]+ 410.04276 183.0
[M-H]- 370.07232 184.4
[M+Na-2H]- 392.05427 185.0
[M]+ 371.07905 185.1
[M]- 371.08015 185.1
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