CID 6480443

[(1s,3r)-3-[(7-chlorotriazolo[4,5-d]pyrimidin-3-yl)methyl]-2,2,3-trimethyl-cyclopentyl]methanol

Structural Information

Molecular Formula
C14H20ClN5O
SMILES
C[C@]1(CC[C@@H](C1(C)C)CO)CN2C3=C(C(=NC=N3)Cl)N=N2
InChI
InChI=1S/C14H20ClN5O/c1-13(2)9(6-21)4-5-14(13,3)7-20-12-10(18-19-20)11(15)16-8-17-12/h8-9,21H,4-7H2,1-3H3/t9-,14+/m1/s1
InChIKey
WJTWKPLTVRRQNB-OTYXRUKQSA-N
Compound name
[(1S,3R)-3-[(7-chlorotriazolo[4,5-d]pyrimidin-3-yl)methyl]-2,2,3-trimethylcyclopentyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

309.13565 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.14293 167.8
[M+Na]+ 332.12487 180.3
[M-H]- 308.12837 168.9
[M+NH4]+ 327.16947 185.1
[M+K]+ 348.09881 174.5
[M+H-H2O]+ 292.13291 158.8
[M+HCOO]- 354.13385 179.7
[M+CH3COO]- 368.14950 178.9
[M+Na-2H]- 330.11032 170.3
[M]+ 309.13510 171.9
[M]- 309.13620 171.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.