CID 121412508

Mak683

Structural Information

Molecular Formula
C20H17FN6O
SMILES
CC1=C(C=CC=N1)C2=CN=C(N3C2=NN=C3)NCC4=C(C=CC5=C4CCO5)F
InChI
InChI=1S/C20H17FN6O/c1-12-13(3-2-7-22-12)16-10-24-20(27-11-25-26-19(16)27)23-9-15-14-6-8-28-18(14)5-4-17(15)21/h2-5,7,10-11H,6,8-9H2,1H3,(H,23,24)
InChIKey
XLIBABIFOBYHSV-UHFFFAOYSA-N
Compound name
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

269
Patents

376.14478 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.15206 187.4
[M+Na]+ 399.13400 198.8
[M-H]- 375.13750 193.5
[M+NH4]+ 394.17860 196.5
[M+K]+ 415.10794 191.8
[M+H-H2O]+ 359.14204 175.0
[M+HCOO]- 421.14298 204.3
[M+CH3COO]- 435.15863 197.2
[M+Na-2H]- 397.11945 190.1
[M]+ 376.14423 190.0
[M]- 376.14533 190.0
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