CID 395398

Nsc699934

Structural Information

Molecular Formula
C20H14N2O2S
SMILES
C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)SCC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C20H14N2O2S/c23-22(24)15-11-9-14(10-12-15)13-25-20-16-5-1-3-7-18(16)21-19-8-4-2-6-17(19)20/h1-12H,13H2
InChIKey
XRDHPTAGFMXWFV-UHFFFAOYSA-N
Compound name
9-[(4-nitrophenyl)methylsulfanyl]acridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.0776 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.08488 176.4
[M+Na]+ 369.06682 184.3
[M-H]- 345.07032 183.5
[M+NH4]+ 364.11142 189.4
[M+K]+ 385.04076 173.3
[M+H-H2O]+ 329.07486 171.1
[M+HCOO]- 391.07580 193.9
[M+CH3COO]- 405.09145 206.8
[M+Na-2H]- 367.05227 185.2
[M]+ 346.07705 178.2
[M]- 346.07815 178.2
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.