CID 494614

Nsc627895

Structural Information

Molecular Formula
C19H20N2O3
SMILES
CC(C)C(C(=O)O)NCC1=C2C=CC=CC2=[N+](C3=CC=CC=C31)[O-]
InChI
InChI=1S/C19H20N2O3/c1-12(2)18(19(22)23)20-11-15-13-7-3-5-9-16(13)21(24)17-10-6-4-8-14(15)17/h3-10,12,18,20H,11H2,1-2H3,(H,22,23)
InChIKey
IEBSGLZZVOUHQG-UHFFFAOYSA-N
Compound name
3-methyl-2-[(10-oxidoacridin-10-ium-9-yl)methylamino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.1474 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.15468 174.0
[M+Na]+ 347.13662 179.7
[M-H]- 323.14012 175.3
[M+NH4]+ 342.18122 186.5
[M+K]+ 363.11056 170.2
[M+H-H2O]+ 307.14466 170.5
[M+HCOO]- 369.14560 190.9
[M+CH3COO]- 383.16125 202.3
[M+Na-2H]- 345.12207 180.3
[M]+ 324.14685 173.2
[M]- 324.14795 173.2
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.