CID 395399

Nsc699935

Structural Information

Molecular Formula
C22H18N2O4S
SMILES
COC1=CC2=C(C=C1)N=C3C=CC(=CC3=C2SCC4=CC=C(C=C4)[N+](=O)[O-])OC
InChI
InChI=1S/C22H18N2O4S/c1-27-16-7-9-20-18(11-16)22(19-12-17(28-2)8-10-21(19)23-20)29-13-14-3-5-15(6-4-14)24(25)26/h3-12H,13H2,1-2H3
InChIKey
ADQVOEHTIPRZRG-UHFFFAOYSA-N
Compound name
2,7-dimethoxy-9-[(4-nitrophenyl)methylsulfanyl]acridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.09872 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.10600 193.9
[M+Na]+ 429.08794 201.7
[M-H]- 405.09144 201.2
[M+NH4]+ 424.13254 204.6
[M+K]+ 445.06188 191.8
[M+H-H2O]+ 389.09598 187.8
[M+HCOO]- 451.09692 210.7
[M+CH3COO]- 465.11257 218.9
[M+Na-2H]- 427.07339 200.9
[M]+ 406.09817 199.6
[M]- 406.09927 199.6
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.