CID 21121222

I-deep

Structural Information

Molecular Formula
C27H30IN5O
SMILES
C1CN(CCN1CCC2=CC(=C(C=C2)N=[N+]=[N-])I)CCOC(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C27H30IN5O/c28-25-21-22(11-12-26(25)30-31-29)13-14-32-15-17-33(18-16-32)19-20-34-27(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-12,21,27H,13-20H2
InChIKey
FXEDECJAXCCXOU-UHFFFAOYSA-N
Compound name
1-[2-(4-azido-3-iodophenyl)ethyl]-4-(2-benzhydryloxyethyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

23
Patents

567.14954 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.15682 225.6
[M+Na]+ 590.13876 218.3
[M-H]- 566.14226 227.1
[M+NH4]+ 585.18336 224.9
[M+K]+ 606.11270 212.9
[M+H-H2O]+ 550.14680 210.9
[M+HCOO]- 612.14774 240.4
[M+CH3COO]- 626.16339 243.0
[M+Na-2H]- 588.12421 217.6
[M]+ 567.14899 216.9
[M]- 567.15009 216.9
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