CID 3054862

Methanesulfonanilide, 4'-(4-butoxy-9-acridinylamino)-3'-methoxy-, hydrochloride, hemihydrate

Structural Information

Molecular Formula
C25H27N3O4S
SMILES
CCCCOC1=CC=CC2=C(C3=CC=CC=C3N=C21)NC4=C(C=C(C=C4)NS(=O)(=O)C)OC
InChI
InChI=1S/C25H27N3O4S/c1-4-5-15-32-22-12-8-10-19-24(18-9-6-7-11-20(18)26-25(19)22)27-21-14-13-17(16-23(21)31-2)28-33(3,29)30/h6-14,16,28H,4-5,15H2,1-3H3,(H,26,27)
InChIKey
KFOFDELKSZKEPV-UHFFFAOYSA-N
Compound name
N-[4-[(4-butoxyacridin-9-yl)amino]-3-methoxyphenyl]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

465.17224 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.17952 210.6
[M+Na]+ 488.16146 218.3
[M-H]- 464.16496 217.4
[M+NH4]+ 483.20606 219.3
[M+K]+ 504.13540 212.3
[M+H-H2O]+ 448.16950 200.1
[M+HCOO]- 510.17044 226.7
[M+CH3COO]- 524.18609 239.5
[M+Na-2H]- 486.14691 217.4
[M]+ 465.17169 218.9
[M]- 465.17279 218.9
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.