CID 488713

4-[(3-chloroacridin-9-yl)sulfanylmethyl]aniline

Structural Information

Molecular Formula
C20H15ClN2S
SMILES
C1=CC=C2C(=C1)C(=C3C=CC(=CC3=N2)Cl)SCC4=CC=C(C=C4)N
InChI
InChI=1S/C20H15ClN2S/c21-14-7-10-17-19(11-14)23-18-4-2-1-3-16(18)20(17)24-12-13-5-8-15(22)9-6-13/h1-11H,12,22H2
InChIKey
LVGCKLIBPFRRKR-UHFFFAOYSA-N
Compound name
4-[(3-chloroacridin-9-yl)sulfanylmethyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

350.06445 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.07173 177.2
[M+Na]+ 373.05367 189.0
[M-H]- 349.05717 184.2
[M+NH4]+ 368.09827 192.4
[M+K]+ 389.02761 179.7
[M+H-H2O]+ 333.06171 169.2
[M+HCOO]- 395.06265 190.0
[M+CH3COO]- 409.07830 188.4
[M+Na-2H]- 371.03912 183.3
[M]+ 350.06390 182.3
[M]- 350.06500 182.3
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.