CID 470958

64505-58-4

Structural Information

Molecular Formula
C17H10ClNO4
SMILES
C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Cl)NC3=CC=CC(=C3)C(=O)O
InChI
InChI=1S/C17H10ClNO4/c18-13-14(19-10-5-3-4-9(8-10)17(22)23)16(21)12-7-2-1-6-11(12)15(13)20/h1-8,19H,(H,22,23)
InChIKey
TYLPTGMQARBNQU-UHFFFAOYSA-N
Compound name
3-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

327.02985 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.03713 169.2
[M+Na]+ 350.01907 179.0
[M-H]- 326.02257 176.2
[M+NH4]+ 345.06367 184.2
[M+K]+ 365.99301 173.1
[M+H-H2O]+ 310.02711 162.5
[M+HCOO]- 372.02805 186.2
[M+CH3COO]- 386.04370 208.4
[M+Na-2H]- 348.00452 172.9
[M]+ 327.02930 171.6
[M]- 327.03040 171.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.