CID 171354

3,8-diamino-6-ethyl-5-methylphenanthridinium bromide

Structural Information

Molecular Formula
C16H18N3
SMILES
CCC1=C2C=C(C=CC2=C3C=CC(=CC3=[N+]1C)N)N
InChI
InChI=1S/C16H17N3/c1-3-15-14-8-10(17)4-6-12(14)13-7-5-11(18)9-16(13)19(15)2/h4-9,18H,3,17H2,1-2H3/p+1
InChIKey
CEHPMBIXEOVWCF-UHFFFAOYSA-O
Compound name
6-ethyl-5-methylphenanthridin-5-ium-3,8-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

88
Patents

252.15007 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.15735 159.1
[M+Na]+ 275.13929 170.0
[M-H]- 251.14279 163.7
[M+NH4]+ 270.18389 176.7
[M+K]+ 291.11323 158.4
[M+H-H2O]+ 235.14733 154.2
[M+HCOO]- 297.14827 181.4
[M+CH3COO]- 311.16392 197.5
[M+Na-2H]- 273.12474 168.4
[M]+ 252.14952 158.5
[M]- 252.15062 158.5
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

No patent data available for this compound.