CID 104911633

(3r,5s)-5-(5-phenyl-1h-1,2,4-triazol-3-yl)pyrrolidin-3-ol dihydrochloride

Structural Information

Molecular Formula
C12H14N4O
SMILES
C1[C@H](CN[C@@H]1C2=NC(=NN2)C3=CC=CC=C3)O
InChI
InChI=1S/C12H14N4O/c17-9-6-10(13-7-9)12-14-11(15-16-12)8-4-2-1-3-5-8/h1-5,9-10,13,17H,6-7H2,(H,14,15,16)/t9-,10+/m1/s1
InChIKey
HKJNWGKPTBJTMK-ZJUUUORDSA-N
Compound name
(3R,5S)-5-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.11676 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.12404 152.6
[M+Na]+ 253.10598 163.7
[M+NH4]+ 248.15058 159.1
[M+K]+ 269.07992 162.2
[M-H]- 229.10948 154.1
[M+Na-2H]- 251.09143 159.0
[M]+ 230.11621 154.2
[M]- 230.11731 154.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.