CID 3060202

Methanone, (1-bromo-2-(1-methylethyl)-3-indolizinyl)(3,5-dibromo-4-hydroxyphenyl)-

Structural Information

Molecular Formula
C18H14Br3NO2
SMILES
CC(C)C1=C(N2C=CC=CC2=C1Br)C(=O)C3=CC(=C(C(=C3)Br)O)Br
InChI
InChI=1S/C18H14Br3NO2/c1-9(2)14-15(21)13-5-3-4-6-22(13)16(14)17(23)10-7-11(19)18(24)12(20)8-10/h3-9,24H,1-2H3
InChIKey
BCLMMCYKWKQQCB-UHFFFAOYSA-N
Compound name
(1-bromo-2-propan-2-ylindolizin-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.8575 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.86478 172.7
[M+Na]+ 535.84672 180.3
[M-H]- 511.85022 179.3
[M+NH4]+ 530.89132 184.6
[M+K]+ 551.82066 166.1
[M+H-H2O]+ 495.85476 187.2
[M+HCOO]- 557.85570 180.7
[M+CH3COO]- 571.87135 235.8
[M+Na-2H]- 533.83217 173.5
[M]+ 512.85695 214.9
[M]- 512.85805 214.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe