CID 9799888

Talarozole

Structural Information

Molecular Formula
C21H23N5S
SMILES
CCC(CC)C(C1=CC=C(C=C1)NC2=NC3=CC=CC=C3S2)N4C=NC=N4
InChI
InChI=1S/C21H23N5S/c1-3-15(4-2)20(26-14-22-13-23-26)16-9-11-17(12-10-16)24-21-25-18-7-5-6-8-19(18)27-21/h5-15,20H,3-4H2,1-2H3,(H,24,25)
InChIKey
SNFYYXUGUBUECJ-UHFFFAOYSA-N
Compound name
N-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]phenyl]-1,3-benzothiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

47
References

451
Patents

377.16742 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.17470 187.8
[M+Na]+ 400.15664 196.4
[M-H]- 376.16014 194.6
[M+NH4]+ 395.20124 199.4
[M+K]+ 416.13058 189.9
[M+H-H2O]+ 360.16468 178.1
[M+HCOO]- 422.16562 203.3
[M+CH3COO]- 436.18127 197.5
[M+Na-2H]- 398.14209 187.5
[M]+ 377.16687 192.4
[M]- 377.16797 192.4
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