CID 3007679

107679-96-9

Structural Information

Molecular Formula
C18H17F2N3O2
SMILES
C[C@](C1=CC=C(C=C1)F)([C@](CN2C=NC=N2)(C3=CC=C(C=C3)F)O)O
InChI
InChI=1S/C18H17F2N3O2/c1-17(24,13-2-6-15(19)7-3-13)18(25,10-23-12-21-11-22-23)14-4-8-16(20)9-5-14/h2-9,11-12,24-25H,10H2,1H3/t17-,18-/m0/s1
InChIKey
WYZBSOZDBDRPSQ-ROUUACIJSA-N
Compound name
(2R,3S)-2,3-bis(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

345.12888 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.13616 179.6
[M+Na]+ 368.11810 187.1
[M-H]- 344.12160 180.8
[M+NH4]+ 363.16270 188.7
[M+K]+ 384.09204 180.9
[M+H-H2O]+ 328.12614 168.5
[M+HCOO]- 390.12708 192.6
[M+CH3COO]- 404.14273 205.5
[M+Na-2H]- 366.10355 183.7
[M]+ 345.12833 176.4
[M]- 345.12943 176.4
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.