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]+ 299.084876 163.1
[M+Na]+ 321.066818 171.3
[M-H]- 297.070324 165.9
[M+NH4]+ 316.111423 178.5
[M+K]+ 337.040758 165.9
[M+H-H2O]+ 281.074860 155.8
[M+HCOO]- 343.075801 178.0
[M+CH3COO]- 357.091451 173.9
[M+Na-2H]- 319.052266 169.5
[M]+ 298.07705142 166.5
[M]- 298.07814858 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.