CID 494615

Nsc627896

Structural Information

Molecular Formula
C16H14N2O3
SMILES
C1=CC=C2C(=C1)C(=C3C=CC=CC3=[N+]2[O-])CNCC(=O)O
InChI
InChI=1S/C16H14N2O3/c19-16(20)10-17-9-13-11-5-1-3-7-14(11)18(21)15-8-4-2-6-12(13)15/h1-8,17H,9-10H2,(H,19,20)
InChIKey
JSUQESUMPVIEEY-UHFFFAOYSA-N
Compound name
2-[(10-oxidoacridin-10-ium-9-yl)methylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.10043 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.10771 160.3
[M+Na]+ 305.08965 168.1
[M-H]- 281.09315 162.1
[M+NH4]+ 300.13425 174.7
[M+K]+ 321.06359 158.1
[M+H-H2O]+ 265.09769 157.0
[M+HCOO]- 327.09863 180.3
[M+CH3COO]- 341.11428 191.8
[M+Na-2H]- 303.07510 170.5
[M]+ 282.09988 159.8
[M]- 282.10098 159.8
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.