CID 52410

2-(p-(9-acridinylamino)phenoxy)butyric acid, dihydrate

Structural Information

Molecular Formula
C23H20N2O3
SMILES
CCC(C(=O)O)OC1=CC=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42
InChI
InChI=1S/C23H20N2O3/c1-2-21(23(26)27)28-16-13-11-15(12-14-16)24-22-17-7-3-5-9-19(17)25-20-10-6-4-8-18(20)22/h3-14,21H,2H2,1H3,(H,24,25)(H,26,27)
InChIKey
XBOIINIDSLCBGN-UHFFFAOYSA-N
Compound name
2-[4-(acridin-9-ylamino)phenoxy]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

372.1474 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.15468 187.5
[M+Na]+ 395.13662 194.1
[M-H]- 371.14012 193.0
[M+NH4]+ 390.18122 198.4
[M+K]+ 411.11056 188.3
[M+H-H2O]+ 355.14466 177.1
[M+HCOO]- 417.14560 206.1
[M+CH3COO]- 431.16125 196.6
[M+Na-2H]- 393.12207 193.7
[M]+ 372.14685 189.6
[M]- 372.14795 189.6
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

patents stripe