CID 3075402

180179-63-9

Structural Information

Molecular Formula
C15H12ClNO6
SMILES
C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Cl)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C15H12ClNO6/c16-11-12(17-9(15(22)23)5-6-10(18)19)14(21)8-4-2-1-3-7(8)13(11)20/h1-4,9,17H,5-6H2,(H,18,19)(H,22,23)/t9-/m0/s1
InChIKey
PKJVFMMDUMVWLU-VIFPVBQESA-N
Compound name
(2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.0353 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.04258 167.5
[M+Na]+ 360.02452 175.0
[M-H]- 336.02802 169.6
[M+NH4]+ 355.06912 181.3
[M+K]+ 375.99846 171.0
[M+H-H2O]+ 320.03256 162.6
[M+HCOO]- 382.03350 181.1
[M+CH3COO]- 396.04915 208.5
[M+Na-2H]- 358.00997 168.4
[M]+ 337.03475 170.6
[M]- 337.03585 170.6
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.