CID 498401

Nsc627746

Structural Information

Molecular Formula
C18H19N2O2S
SMILES
C[N+]1=C2C=CC=CC2=C(C3=CC=CC=C31)CNC(CS)C(=O)O
InChI
InChI=1S/C18H18N2O2S/c1-20-16-8-4-2-6-12(16)14(10-19-15(11-23)18(21)22)13-7-3-5-9-17(13)20/h2-9,15,19H,10-11H2,1H3,(H-,21,22,23)/p+1
InChIKey
MIWGSRCJYBHQTP-UHFFFAOYSA-O
Compound name
2-[(10-methylacridin-10-ium-9-yl)methylamino]-3-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.11673 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.12401 172.6
[M+Na]+ 350.10595 180.2
[M-H]- 326.10945 175.6
[M+NH4]+ 345.15055 186.7
[M+K]+ 366.07989 169.0
[M+H-H2O]+ 310.11399 167.7
[M+HCOO]- 372.11493 186.4
[M+CH3COO]- 386.13058 203.4
[M+Na-2H]- 348.09140 179.5
[M]+ 327.11618 175.5
[M]- 327.11728 175.5
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.