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]+ 410.098826 199.9
[M+Na]+ 432.080768 210.3
[M-H]- 408.084274 209.2
[M+NH4]+ 427.125373 216.7
[M+K]+ 448.054708 192.5
[M+H-H2O]+ 392.088810 199.7
[M+HCOO]- 454.089751 217.6
[M+CH3COO]- 468.105401 219.4
[M+Na-2H]- 430.066216 205.1
[M]+ 409.09100142 221.4
[M]- 409.09209858 221.4
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