CID 78357816

Seviteronel

Structural Information

Molecular Formula
C18H17F4N3O3
SMILES
CC(C)[C@](C1=CC2=CC(=C(C=C2C=C1)OC(F)F)OC(F)F)(C3=NNN=C3)O
InChI
InChI=1S/C18H17F4N3O3/c1-9(2)18(26,15-8-23-25-24-15)12-4-3-10-6-13(27-16(19)20)14(28-17(21)22)7-11(10)5-12/h3-9,16-17,26H,1-2H3,(H,23,24,25)/t18-/m0/s1
InChIKey
ZBRAJOQFSNYJMF-SFHVURJKSA-N
Compound name
(1S)-1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-(2H-triazol-4-yl)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

10
References

971
Patents

399.1206 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.12788 187.6
[M+Na]+ 422.10982 195.7
[M-H]- 398.11332 184.4
[M+NH4]+ 417.15442 195.8
[M+K]+ 438.08376 190.2
[M+H-H2O]+ 382.11786 175.5
[M+HCOO]- 444.11880 197.2
[M+CH3COO]- 458.13445 217.7
[M+Na-2H]- 420.09527 187.4
[M]+ 399.12005 185.8
[M]- 399.12115 185.8
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

patents stripe