CID 161856

35114-09-1

Structural Information

Molecular Formula
C28H27N2O
SMILES
CC[N+]1=C(C2=CC=CC3=C2C1=CC=C3)C4=CC=C(C=C4)N(C)C5=CC=C(C=C5)OCC
InChI
InChI=1S/C28H27N2O/c1-4-30-26-11-7-9-20-8-6-10-25(27(20)26)28(30)21-12-14-22(15-13-21)29(3)23-16-18-24(19-17-23)31-5-2/h6-19H,4-5H2,1-3H3/q+1
InChIKey
AYJKCMPPVPNXST-UHFFFAOYSA-N
Compound name
N-(4-ethoxyphenyl)-4-(1-ethylbenzo[cd]indol-1-ium-2-yl)-N-methylaniline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

407.21234 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.21962 208.4
[M+Na]+ 430.20156 215.1
[M-H]- 406.20506 219.2
[M+NH4]+ 425.24616 221.2
[M+K]+ 446.17550 203.0
[M+H-H2O]+ 390.20960 199.2
[M+HCOO]- 452.21054 228.7
[M+CH3COO]- 466.22619 227.7
[M+Na-2H]- 428.18701 212.3
[M]+ 407.21179 212.1
[M]- 407.21289 212.1
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