CID 3066552

Rd 2482

Structural Information

Molecular Formula
C19H18N3S
SMILES
CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CS4)N)N
InChI
InChI=1S/C19H17N3S/c1-2-22-17-11-13(21)6-8-15(17)14-7-5-12(20)10-16(14)19(22)18-4-3-9-23-18/h3-11,21H,2,20H2,1H3/p+1
InChIKey
PJZPCSDIQWBQKU-UHFFFAOYSA-O
Compound name
5-ethyl-6-thiophen-2-ylphenanthridin-5-ium-3,8-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.12213 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.12941 172.4
[M+Na]+ 343.11135 183.5
[M-H]- 319.11485 180.3
[M+NH4]+ 338.15595 189.3
[M+K]+ 359.08529 170.2
[M+H-H2O]+ 303.11939 167.6
[M+HCOO]- 365.12033 191.0
[M+CH3COO]- 379.13598 184.1
[M+Na-2H]- 341.09680 178.1
[M]+ 320.12158 173.7
[M]- 320.12268 173.7
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.