CID 174307

Einecs 280-355-8

Structural Information

Molecular Formula
C22H22BrN2O
SMILES
CCN(CCO)C1=CC=C(C=C1)C2=[N+](C3=C4C2=CC=CC4=C(C=C3)Br)C
InChI
InChI=1S/C22H22BrN2O/c1-3-25(13-14-26)16-9-7-15(8-10-16)22-18-6-4-5-17-19(23)11-12-20(21(17)18)24(22)2/h4-12,26H,3,13-14H2,1-2H3/q+1
InChIKey
KOJJPYNZLBDNFQ-UHFFFAOYSA-N
Compound name
2-[4-(6-bromo-1-methylbenzo[cd]indol-1-ium-2-yl)-N-ethylanilino]ethanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

409.09155 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.09883 193.4
[M+Na]+ 432.08077 200.5
[M+NH4]+ 427.12537 199.8
[M+K]+ 448.05471 199.2
[M-H]- 408.08427 198.4
[M+Na-2H]- 430.06622 197.1
[M]+ 409.09100 195.2
[M]- 409.09210 195.2
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