CID 4369285

Bia-3-335 free base

Structural Information

Molecular Formula
C20H20F3N3O5
SMILES
C1CN(CCN1CCC(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-])C3=CC=CC(=C3)C(F)(F)F
InChI
InChI=1S/C20H20F3N3O5/c21-20(22,23)14-2-1-3-15(12-14)25-8-6-24(7-9-25)5-4-17(27)13-10-16(26(30)31)19(29)18(28)11-13/h1-3,10-12,28-29H,4-9H2
InChIKey
KVIVJQWOYSWCCZ-UHFFFAOYSA-N
Compound name
1-(3,4-dihydroxy-5-nitrophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

10
Patents

439.1355 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.14278 197.9
[M+Na]+ 462.12472 201.6
[M-H]- 438.12822 198.0
[M+NH4]+ 457.16932 201.5
[M+K]+ 478.09866 191.9
[M+H-H2O]+ 422.13276 189.6
[M+HCOO]- 484.13370 207.3
[M+CH3COO]- 498.14935 218.7
[M+Na-2H]- 460.11017 199.1
[M]+ 439.13495 189.1
[M]- 439.13605 189.1
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