CID 135567003

2066488-39-7

Structural Information

Molecular Formula
C18H20ClN5O
SMILES
C[C@@H](C1=CC=C(C=C1)Cl)NC2=NC3=C(C=NN3C4CCCC4)C(=O)N2
InChI
InChI=1S/C18H20ClN5O/c1-11(12-6-8-13(19)9-7-12)21-18-22-16-15(17(25)23-18)10-20-24(16)14-4-2-3-5-14/h6-11,14H,2-5H2,1H3,(H2,21,22,23,25)/t11-/m0/s1
InChIKey
FIUCLBJMUGCQTF-NSHDSACASA-N
Compound name
6-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1-cyclopentyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

357.13565 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.14293 182.7
[M+Na]+ 380.12487 191.6
[M-H]- 356.12837 187.7
[M+NH4]+ 375.16947 194.3
[M+K]+ 396.09881 183.9
[M+H-H2O]+ 340.13291 172.2
[M+HCOO]- 402.13385 195.8
[M+CH3COO]- 416.14950 192.0
[M+Na-2H]- 378.11032 182.6
[M]+ 357.13510 183.1
[M]- 357.13620 183.1
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

No patent data available for this compound.