CID 438621

Nsc647539

Structural Information

Molecular Formula
C15H11NO3S
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(N2)C=CC(=C3)SCC(=O)O
InChI
InChI=1S/C15H11NO3S/c17-14(18)8-20-9-5-6-13-11(7-9)15(19)10-3-1-2-4-12(10)16-13/h1-7H,8H2,(H,16,19)(H,17,18)
InChIKey
WFJQKCGOMANRBI-UHFFFAOYSA-N
Compound name
2-[(9-oxo-10H-acridin-2-yl)sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

285.04596 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.05324 158.6
[M+Na]+ 308.03518 169.1
[M-H]- 284.03868 160.8
[M+NH4]+ 303.07978 174.5
[M+K]+ 324.00912 162.6
[M+H-H2O]+ 268.04322 152.1
[M+HCOO]- 330.04416 172.8
[M+CH3COO]- 344.05981 170.1
[M+Na-2H]- 306.02063 164.8
[M]+ 285.04541 162.4
[M]- 285.04651 162.4
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

No patent data available for this compound.