CID 494613

Nsc627894

Structural Information

Molecular Formula
C17H16N2O3S
SMILES
C1=CC=C2C(=C1)C(=C3C=CC=CC3=[N+]2[O-])CNC(CS)C(=O)O
InChI
InChI=1S/C17H16N2O3S/c20-17(21)14(10-23)18-9-13-11-5-1-3-7-15(11)19(22)16-8-4-2-6-12(13)16/h1-8,14,18,23H,9-10H2,(H,20,21)
InChIKey
KMURGFIZSJATNI-UHFFFAOYSA-N
Compound name
2-[(10-oxidoacridin-10-ium-9-yl)methylamino]-3-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.08817 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.09545 168.9
[M+Na]+ 351.07739 175.6
[M-H]- 327.08089 170.3
[M+NH4]+ 346.12199 181.8
[M+K]+ 367.05133 165.1
[M+H-H2O]+ 311.08543 166.0
[M+HCOO]- 373.08637 182.4
[M+CH3COO]- 387.10202 199.2
[M+Na-2H]- 349.06284 175.8
[M]+ 328.08762 169.9
[M]- 328.08872 169.9
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.