CID 391107

Nsc689725

Structural Information

Molecular Formula
C22H22N2OS
SMILES
CN(C)CCSC1=NC2=CC=CC=C2C3=C1C=C(C4=CC=CC=C43)OC
InChI
InChI=1S/C22H22N2OS/c1-24(2)12-13-26-22-18-14-20(25-3)15-8-4-5-9-16(15)21(18)17-10-6-7-11-19(17)23-22/h4-11,14H,12-13H2,1-3H3
InChIKey
ABIVZBOIWVZRAA-UHFFFAOYSA-N
Compound name
2-(8-methoxybenzo[k]phenanthridin-6-yl)sulfanyl-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

362.1453 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.15258 184.2
[M+Na]+ 385.13452 193.6
[M-H]- 361.13802 190.3
[M+NH4]+ 380.17912 199.7
[M+K]+ 401.10846 187.7
[M+H-H2O]+ 345.14256 174.8
[M+HCOO]- 407.14350 200.2
[M+CH3COO]- 421.15915 194.9
[M+Na-2H]- 383.11997 190.7
[M]+ 362.14475 192.2
[M]- 362.14585 192.2
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

No patent data available for this compound.