CID 71240

Tefludazine

Structural Information

Molecular Formula
C22H24F4N2O
SMILES
C1CN(CCN1CCO)[C@@H]2C[C@H](C3=C2C=C(C=C3)C(F)(F)F)C4=CC=C(C=C4)F
InChI
InChI=1S/C22H24F4N2O/c23-17-4-1-15(2-5-17)19-14-21(28-9-7-27(8-10-28)11-12-29)20-13-16(22(24,25)26)3-6-18(19)20/h1-6,13,19,21,29H,7-12,14H2/t19-,21+/m0/s1
InChIKey
JSBWGXQXCRYYTG-PZJWPPBQSA-N
Compound name
2-[4-[(1R,3S)-3-(4-fluorophenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

71
Patents

408.18246 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.18974 199.2
[M+Na]+ 431.17168 205.5
[M-H]- 407.17518 199.9
[M+NH4]+ 426.21628 209.0
[M+K]+ 447.14562 197.3
[M+H-H2O]+ 391.17972 185.9
[M+HCOO]- 453.18066 206.8
[M+CH3COO]- 467.19631 205.5
[M+Na-2H]- 429.15713 195.5
[M]+ 408.18191 189.9
[M]- 408.18301 189.9
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