CID 488712

3-chloro-9-[(4-nitrophenyl)methylthio]acridine

Structural Information

Molecular Formula
C20H13ClN2O2S
SMILES
C1=CC=C2C(=C1)C(=C3C=CC(=CC3=N2)Cl)SCC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C20H13ClN2O2S/c21-14-7-10-17-19(11-14)22-18-4-2-1-3-16(18)20(17)26-12-13-5-8-15(9-6-13)23(24)25/h1-11H,12H2
InChIKey
BRMOVMWXVNFQDU-UHFFFAOYSA-N
Compound name
3-chloro-9-[(4-nitrophenyl)methylsulfanyl]acridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

380.03864 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.04592 183.5
[M+Na]+ 403.02786 192.6
[M-H]- 379.03136 190.5
[M+NH4]+ 398.07246 196.2
[M+K]+ 419.00180 180.7
[M+H-H2O]+ 363.03590 179.2
[M+HCOO]- 425.03684 196.4
[M+CH3COO]- 439.05249 211.4
[M+Na-2H]- 401.01331 191.1
[M]+ 380.03809 188.2
[M]- 380.03919 188.2
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.