CID 498414

Nsc627886

Structural Information

Molecular Formula
C17H17N2O2S
SMILES
C[N+]1=C2C=CC=CC2=C(C3=CC=CC=C31)NC(CS)C(=O)O
InChI
InChI=1S/C17H16N2O2S/c1-19-14-8-4-2-6-11(14)16(18-13(10-22)17(20)21)12-7-3-5-9-15(12)19/h2-9,13H,10H2,1H3,(H2,20,21,22)/p+1
InChIKey
FKZAUIUUVKRKMS-UHFFFAOYSA-O
Compound name
2-[(10-methylacridin-10-ium-9-yl)amino]-3-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.10107 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.10835 168.0
[M+Na]+ 336.09029 176.1
[M-H]- 312.09379 171.3
[M+NH4]+ 331.13489 182.7
[M+K]+ 352.06423 165.1
[M+H-H2O]+ 296.09833 163.3
[M+HCOO]- 358.09927 182.2
[M+CH3COO]- 372.11492 200.5
[M+Na-2H]- 334.07574 175.4
[M]+ 313.10052 170.6
[M]- 313.10162 170.6
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.