CID 25113120

1-[(3s)-5-phenyl-3-thiophen-2-yl-3h-1,4-benzodiazepin-2-yl]azetidin-3-ol

Structural Information

Molecular Formula
C22H19N3OS
SMILES
C1C(CN1C2=NC3=CC=CC=C3C(=N[C@@H]2C4=CC=CS4)C5=CC=CC=C5)O
InChI
InChI=1S/C22H19N3OS/c26-16-13-25(14-16)22-21(19-11-6-12-27-19)24-20(15-7-2-1-3-8-15)17-9-4-5-10-18(17)23-22/h1-12,16,21,26H,13-14H2/t21-/m1/s1
InChIKey
BKSGACYTXOQQNI-OAQYLSRUSA-N
Compound name
1-[(3S)-5-phenyl-3-thiophen-2-yl-3H-1,4-benzodiazepin-2-yl]azetidin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

59
Patents

373.12488 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.13216 188.5
[M+Na]+ 396.11410 195.2
[M-H]- 372.11760 197.6
[M+NH4]+ 391.15870 192.7
[M+K]+ 412.08804 194.0
[M+H-H2O]+ 356.12214 174.5
[M+HCOO]- 418.12308 200.1
[M+CH3COO]- 432.13873 196.7
[M+Na-2H]- 394.09955 187.5
[M]+ 373.12433 194.2
[M]- 373.12543 194.2
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