CID 494619

Nsc627900

Structural Information

Molecular Formula
C16H14N2O3S
SMILES
C1=CC=C2C(=C1)C(=NC(CS)C(=O)O)C3=CC=CC=C3N2O
InChI
InChI=1S/C16H14N2O3S/c19-16(20)12(9-22)17-15-10-5-1-3-7-13(10)18(21)14-8-4-2-6-11(14)15/h1-8,12,21-22H,9H2,(H,19,20)
InChIKey
WTDVUHBQGHLXIA-UHFFFAOYSA-N
Compound name
2-[(10-hydroxyacridin-9-ylidene)amino]-3-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.0725 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.07978 166.7
[M+Na]+ 337.06172 175.8
[M-H]- 313.06522 169.9
[M+NH4]+ 332.10632 181.6
[M+K]+ 353.03566 170.6
[M+H-H2O]+ 297.06976 159.4
[M+HCOO]- 359.07070 181.9
[M+CH3COO]- 373.08635 177.6
[M+Na-2H]- 335.04717 172.4
[M]+ 314.07195 171.1
[M]- 314.07305 171.1
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.