CID 3007699

107680-16-0

Structural Information

Molecular Formula
C18H17ClFN3O2
SMILES
C[C@](C1=CC=C(C=C1)Cl)([C@](CN2C=NC=N2)(C3=CC=C(C=C3)F)O)O
InChI
InChI=1S/C18H17ClFN3O2/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
XINKQFDGGDKFDS-ROUUACIJSA-N
Compound name
(2R,3S)-3-(4-chlorophenyl)-2-(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

361.09933 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.10661 183.0
[M+Na]+ 384.08855 191.1
[M-H]- 360.09205 185.3
[M+NH4]+ 379.13315 192.3
[M+K]+ 400.06249 183.8
[M+H-H2O]+ 344.09659 172.8
[M+HCOO]- 406.09753 192.3
[M+CH3COO]- 420.11318 206.5
[M+Na-2H]- 382.07400 187.1
[M]+ 361.09878 183.0
[M]- 361.09988 183.0
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.