CID 11545419

Plx647

Structural Information

Molecular Formula
C21H17F3N4
SMILES
C1=CC2=C(NC=C2CC3=CN=C(C=C3)NCC4=CC=C(C=C4)C(F)(F)F)N=C1
InChI
InChI=1S/C21H17F3N4/c22-21(23,24)17-6-3-14(4-7-17)11-26-19-8-5-15(12-27-19)10-16-13-28-20-18(16)2-1-9-25-20/h1-9,12-13H,10-11H2,(H,25,28)(H,26,27)
InChIKey
NODCQQSEMCESEC-UHFFFAOYSA-N
Compound name
5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

277
Patents

382.14053 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.14781 188.1
[M+Na]+ 405.12975 197.3
[M-H]- 381.13325 190.2
[M+NH4]+ 400.17435 197.3
[M+K]+ 421.10369 187.7
[M+H-H2O]+ 365.13779 174.7
[M+HCOO]- 427.13873 203.9
[M+CH3COO]- 441.15438 196.4
[M+Na-2H]- 403.11520 193.0
[M]+ 382.13998 184.6
[M]- 382.14108 184.6
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