CID 461477

3-[[(3-hydroxy-1,4-dioxo-4a,8a-dihydronaphthalen-2-yl)amino]methyl]benzoic acid

Structural Information

Molecular Formula
C18H15NO5
SMILES
C1=CC2C(C=C1)C(=O)C(=C(C2=O)NCC3=CC(=CC=C3)C(=O)O)O
InChI
InChI=1S/C18H15NO5/c20-15-12-6-1-2-7-13(12)16(21)17(22)14(15)19-9-10-4-3-5-11(8-10)18(23)24/h1-8,12-13,19,22H,9H2,(H,23,24)
InChIKey
BEJQOQRHQGIONU-UHFFFAOYSA-N
Compound name
3-[[(3-hydroxy-1,4-dioxo-4a,8a-dihydronaphthalen-2-yl)amino]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.09503 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.10231 171.0
[M+Na]+ 348.08425 177.9
[M-H]- 324.08775 176.1
[M+NH4]+ 343.12885 184.2
[M+K]+ 364.05819 173.4
[M+H-H2O]+ 308.09229 163.3
[M+HCOO]- 370.09323 189.3
[M+CH3COO]- 384.10888 208.3
[M+Na-2H]- 346.06970 173.4
[M]+ 325.09448 169.5
[M]- 325.09558 169.5
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.