CID 445990

(2e)-n-allyl-4-{[3-(4-bromophenyl)-5-fluoro-1-methyl-1h-indazol-6-yl]oxy}-n-methyl-2-buten-1-amine

Structural Information

Molecular Formula
C22H23BrFN3O
SMILES
CN1C2=CC(=C(C=C2C(=N1)C3=CC=C(C=C3)Br)F)OC/C=C/CN(C)CC=C
InChI
InChI=1S/C22H23BrFN3O/c1-4-11-26(2)12-5-6-13-28-21-15-20-18(14-19(21)24)22(25-27(20)3)16-7-9-17(23)10-8-16/h4-10,14-15H,1,11-13H2,2-3H3/b6-5+
InChIKey
YDWPQZUWZDRRSE-AATRIKPKSA-N
Compound name
(E)-4-[3-(4-bromophenyl)-5-fluoro-1-methylindazol-6-yl]oxy-N-methyl-N-prop-2-enylbut-2-en-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

15
Patents

443.10086 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.10814 201.2
[M+Na]+ 466.09008 213.3
[M-H]- 442.09358 209.0
[M+NH4]+ 461.13468 215.5
[M+K]+ 482.06402 199.0
[M+H-H2O]+ 426.09812 196.8
[M+HCOO]- 488.09906 220.6
[M+CH3COO]- 502.11471 231.6
[M+Na-2H]- 464.07553 202.5
[M]+ 443.10031 224.4
[M]- 443.10141 224.4
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