CID 59548652

Grn-529

Structural Information

Molecular Formula
C22H15F2N3O2
SMILES
C1C2=C(CN1C(=O)C3=CC(=C(C=C3)OC(F)F)C#CC4=CC=CC=N4)N=CC=C2
InChI
InChI=1S/C22H15F2N3O2/c23-22(24)29-20-9-7-16(12-15(20)6-8-18-5-1-2-10-25-18)21(28)27-13-17-4-3-11-26-19(17)14-27/h1-5,7,9-12,22H,13-14H2
InChIKey
JITMSIRHBAVREW-UHFFFAOYSA-N
Compound name
[4-(difluoromethoxy)-3-(2-pyridin-2-ylethynyl)phenyl]-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

88
Patents

391.11322 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.12050 190.4
[M+Na]+ 414.10244 199.7
[M-H]- 390.10594 190.1
[M+NH4]+ 409.14704 197.4
[M+K]+ 430.07638 189.3
[M+H-H2O]+ 374.11048 170.8
[M+HCOO]- 436.11142 199.0
[M+CH3COO]- 450.12707 196.2
[M+Na-2H]- 412.08789 188.4
[M]+ 391.11267 182.0
[M]- 391.11377 182.0
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