CID 456385

Trimethylnortopsentin b

Structural Information

Molecular Formula
C22H20BrN4
SMILES
CN1C=C(C2=C1C=C(C=C2)Br)C3=[N+](C=C(N3C)C4=CNC5=CC=CC=C54)C
InChI
InChI=1S/C22H20BrN4/c1-25-12-18(16-9-8-14(23)10-20(16)25)22-26(2)13-21(27(22)3)17-11-24-19-7-5-4-6-15(17)19/h4-13,24H,1-3H3/q+1
InChIKey
LBJCIFHTERFIPR-UHFFFAOYSA-N
Compound name
6-bromo-3-[4-(1H-indol-3-yl)-1,3-dimethylimidazol-1-ium-2-yl]-1-methylindole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.08713 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.09441 200.3
[M+Na]+ 442.07635 216.2
[M-H]- 418.07985 211.6
[M+NH4]+ 437.12095 216.6
[M+K]+ 458.05029 197.6
[M+H-H2O]+ 402.08439 201.3
[M+HCOO]- 464.08533 218.7
[M+CH3COO]- 478.10098 213.0
[M+Na-2H]- 440.06180 202.1
[M]+ 419.08658 222.6
[M]- 419.08768 222.6
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

No patent data available for this compound.