CID 3066186

621c47

Structural Information

Molecular Formula
C18H16N3S
SMILES
C[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CS4)N)N
InChI
InChI=1S/C18H15N3S/c1-21-16-10-12(20)5-7-14(16)13-6-4-11(19)9-15(13)18(21)17-3-2-8-22-17/h2-10,20H,19H2,1H3/p+1
InChIKey
RMKDYCXIDWFXED-UHFFFAOYSA-O
Compound name
5-methyl-6-thiophen-2-ylphenanthridin-5-ium-3,8-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.1065 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.11378 167.9
[M+Na]+ 329.09572 179.5
[M-H]- 305.09922 176.0
[M+NH4]+ 324.14032 185.4
[M+K]+ 345.06966 166.4
[M+H-H2O]+ 289.10376 163.3
[M+HCOO]- 351.10470 186.9
[M+CH3COO]- 365.12035 180.1
[M+Na-2H]- 327.08117 174.1
[M]+ 306.10595 168.9
[M]- 306.10705 168.9
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.