CID 445989

N-allyl-6-{[3-(4-bromophenyl)-1-methyl-1h-indazol-6-yl]oxy}-n-methyl-1-hexanamine

Structural Information

Molecular Formula
C24H30BrN3O
SMILES
CN1C2=C(C=CC(=C2)OCCCCCCN(C)CC=C)C(=N1)C3=CC=C(C=C3)Br
InChI
InChI=1S/C24H30BrN3O/c1-4-15-27(2)16-7-5-6-8-17-29-21-13-14-22-23(18-21)28(3)26-24(22)19-9-11-20(25)12-10-19/h4,9-14,18H,1,5-8,15-17H2,2-3H3
InChIKey
FNZKIJOTNKEJBF-UHFFFAOYSA-N
Compound name
6-[3-(4-bromophenyl)-1-methylindazol-6-yl]oxy-N-methyl-N-prop-2-enylhexan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

19
Patents

455.15723 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.16451 207.2
[M+Na]+ 478.14645 217.1
[M-H]- 454.14995 215.4
[M+NH4]+ 473.19105 220.7
[M+K]+ 494.12039 203.4
[M+H-H2O]+ 438.15449 203.0
[M+HCOO]- 500.15543 226.6
[M+CH3COO]- 514.17108 234.7
[M+Na-2H]- 476.13190 208.7
[M]+ 455.15668 232.2
[M]- 455.15778 232.2
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