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]+ 338.042576 167.5
[M+Na]+ 360.024518 175.0
[M-H]- 336.028024 169.6
[M+NH4]+ 355.069123 181.3
[M+K]+ 375.998458 171.0
[M+H-H2O]+ 320.032560 162.6
[M+HCOO]- 382.033501 181.1
[M+CH3COO]- 396.049151 208.5
[M+Na-2H]- 358.009966 168.4
[M]+ 337.03475142 170.6
[M]- 337.03584858 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.