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]+ 313.100536 167.5
[M+Na]+ 335.082478 175.3
[M-H]- 311.085984 170.2
[M+NH4]+ 330.127083 182.4
[M+K]+ 351.056418 169.7
[M+H-H2O]+ 295.090520 160.1
[M+HCOO]- 357.091461 182.1
[M+CH3COO]- 371.107111 177.9
[M+Na-2H]- 333.067926 173.4
[M]+ 312.09271142 171.3
[M]- 312.09380858 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.