CID 363153

Nsc627739

Structural Information

Molecular Formula
C17H16N2O2S
SMILES
C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)CNC(CS)C(=O)O
InChI
InChI=1S/C17H16N2O2S/c20-17(21)16(10-22)18-9-13-11-5-1-3-7-14(11)19-15-8-4-2-6-12(13)15/h1-8,16,18,22H,9-10H2,(H,20,21)
InChIKey
MLJHHZSNUIJOAR-UHFFFAOYSA-N
Compound name
2-(acridin-9-ylmethylamino)-3-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.09326 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.10054 167.5
[M+Na]+ 335.08248 175.3
[M-H]- 311.08598 170.2
[M+NH4]+ 330.12708 182.4
[M+K]+ 351.05642 169.7
[M+H-H2O]+ 295.09052 160.1
[M+HCOO]- 357.09146 182.1
[M+CH3COO]- 371.10711 177.9
[M+Na-2H]- 333.06793 173.4
[M]+ 312.09271 171.3
[M]- 312.09381 171.3
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.