CID 3624

Ethidium

Structural Information

Molecular Formula
C21H20N3
SMILES
CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N
InChI
InChI=1S/C21H19N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,23H,2,22H2,1H3/p+1
InChIKey
QTANTQQOYSUMLC-UHFFFAOYSA-O
Compound name
5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

16076
References

38462
Patents

314.1657 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.172976 178.0
[M+Na]+ 337.154918 187.7
[M-H]- 313.158424 185.2
[M+NH4]+ 332.199523 192.2
[M+K]+ 353.128858 174.4
[M+H-H2O]+ 297.162960 171.0
[M+HCOO]- 359.163901 199.6
[M+CH3COO]- 373.179551 208.7
[M+Na-2H]- 335.140366 186.9
[M]+ 314.16515142 176.5
[M]- 314.16624858 176.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe