CID 5275857

3-urea ethidium

Structural Information

Molecular Formula
C22H21N4O
SMILES
CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)NC(=O)N
InChI
InChI=1S/C22H20N4O/c1-2-26-20-13-16(25-22(24)27)9-11-18(20)17-10-8-15(23)12-19(17)21(26)14-6-4-3-5-7-14/h3-13H,2,23H2,1H3,(H2,24,27)/p+1
InChIKey
BCBYLYIUMPTEIO-UHFFFAOYSA-O
Compound name
(8-amino-5-ethyl-6-phenylphenanthridin-5-ium-3-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.17154 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.17882 186.9
[M+Na]+ 380.16076 195.0
[M-H]- 356.16426 193.9
[M+NH4]+ 375.20536 198.7
[M+K]+ 396.13470 182.5
[M+H-H2O]+ 340.16880 179.5
[M+HCOO]- 402.16974 208.5
[M+CH3COO]- 416.18539 218.2
[M+Na-2H]- 378.14621 195.2
[M]+ 357.17099 185.1
[M]- 357.17209 185.1
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

No patent data available for this compound.