CID 42634627

Bms-823778 free base

Structural Information

Molecular Formula
C18H18ClN3O
SMILES
CC(C)(C1=CC=CN2C1=NN=C2C3(CC3)C4=CC=C(C=C4)Cl)O
InChI
InChI=1S/C18H18ClN3O/c1-17(2,23)14-4-3-11-22-15(14)20-21-16(22)18(9-10-18)12-5-7-13(19)8-6-12/h3-8,11,23H,9-10H2,1-2H3
InChIKey
PTIFVLOBVCIMKL-UHFFFAOYSA-N
Compound name
2-[3-[1-(4-chlorophenyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

21
Patents

327.11383 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.12111 180.3
[M+Na]+ 350.10305 192.9
[M-H]- 326.10655 186.6
[M+NH4]+ 345.14765 190.6
[M+K]+ 366.07699 185.4
[M+H-H2O]+ 310.11109 171.9
[M+HCOO]- 372.11203 194.0
[M+CH3COO]- 386.12768 190.8
[M+Na-2H]- 348.08850 185.5
[M]+ 327.11328 186.3
[M]- 327.11438 186.3
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