CID 16757525

(7s)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6,7-tetrahydro-4h-pyrrolo[3,2-c]pyridin-4-one

Structural Information

Molecular Formula
C13H14FN5O
SMILES
C1[C@@H](C2=C(C=C(N2)C3=NC(=NC=C3)N)C(=O)N1)CCF
InChI
InChI=1S/C13H14FN5O/c14-3-1-7-6-17-12(20)8-5-10(18-11(7)8)9-2-4-16-13(15)19-9/h2,4-5,7,18H,1,3,6H2,(H,17,20)(H2,15,16,19)/t7-/m0/s1
InChIKey
LCBAQTCTQXHTJG-ZETCQYMHSA-N
Compound name
(7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

20
Patents

275.11823 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.12551 163.4
[M+Na]+ 298.10745 172.1
[M-H]- 274.11095 161.8
[M+NH4]+ 293.15205 175.2
[M+K]+ 314.08139 164.8
[M+H-H2O]+ 258.11549 153.3
[M+HCOO]- 320.11643 177.3
[M+CH3COO]- 334.13208 172.4
[M+Na-2H]- 296.09290 165.4
[M]+ 275.11768 157.1
[M]- 275.11878 157.1
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