CID 363149

Nsc627733

Structural Information

Molecular Formula
C16H14N2O2S
SMILES
C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC(CS)C(=O)O
InChI
InChI=1S/C16H14N2O2S/c19-16(20)14(9-21)18-15-10-5-1-3-7-12(10)17-13-8-4-2-6-11(13)15/h1-8,14,21H,9H2,(H,17,18)(H,19,20)
InChIKey
DQGKFIHXOFMATO-UHFFFAOYSA-N
Compound name
2-(acridin-9-ylamino)-3-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.0776 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.08488 163.1
[M+Na]+ 321.06682 171.3
[M-H]- 297.07032 165.9
[M+NH4]+ 316.11142 178.5
[M+K]+ 337.04076 165.9
[M+H-H2O]+ 281.07486 155.8
[M+HCOO]- 343.07580 178.0
[M+CH3COO]- 357.09145 173.9
[M+Na-2H]- 319.05227 169.5
[M]+ 298.07705 166.5
[M]- 298.07815 166.5
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.