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 199.9
[M+Na]+ 432.08077 210.3
[M-H]- 408.08427 209.2
[M+NH4]+ 427.12537 216.7
[M+K]+ 448.05471 192.5
[M+H-H2O]+ 392.08881 199.7
[M+HCOO]- 454.08975 217.6
[M+CH3COO]- 468.10540 219.4
[M+Na-2H]- 430.06622 205.1
[M]+ 409.09100 221.4
[M]- 409.09210 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