CID 3078491

1-acridinol, 1,2,3,4-tetrahydro-9-(((pentafluorophenyl)methyl)amino)-, (e)-2-butenedioate (1:1) (salt)

Structural Information

Molecular Formula
C20H15F5N2O
SMILES
C1CC(C2=C(C3=CC=CC=C3N=C2C1)NCC4=C(C(=C(C(=C4F)F)F)F)F)O
InChI
InChI=1S/C20H15F5N2O/c21-15-10(16(22)18(24)19(25)17(15)23)8-26-20-9-4-1-2-5-11(9)27-12-6-3-7-13(28)14(12)20/h1-2,4-5,13,28H,3,6-8H2,(H,26,27)
InChIKey
SHMLXHJDPNXDDR-UHFFFAOYSA-N
Compound name
9-[(2,3,4,5,6-pentafluorophenyl)methylamino]-1,2,3,4-tetrahydroacridin-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

394.11044 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.11772 191.8
[M+Na]+ 417.09966 202.7
[M-H]- 393.10316 191.6
[M+NH4]+ 412.14426 203.3
[M+K]+ 433.07360 193.6
[M+H-H2O]+ 377.10770 177.9
[M+HCOO]- 439.10864 203.1
[M+CH3COO]- 453.12429 199.7
[M+Na-2H]- 415.08511 191.5
[M]+ 394.10989 184.7
[M]- 394.11099 184.7
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