CID 906178

180179-62-8

Structural Information

Molecular Formula
C14H10ClNO6
SMILES
C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Cl)N[C@@H](CC(=O)O)C(=O)O
InChI
InChI=1S/C14H10ClNO6/c15-10-11(16-8(14(21)22)5-9(17)18)13(20)7-4-2-1-3-6(7)12(10)19/h1-4,8,16H,5H2,(H,17,18)(H,21,22)/t8-/m0/s1
InChIKey
VGPPESKSRIAVNG-QMMMGPOBSA-N
Compound name
(2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.01965 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.02693 162.9
[M+Na]+ 346.00887 170.8
[M-H]- 322.01237 165.2
[M+NH4]+ 341.05347 177.3
[M+K]+ 361.98281 167.0
[M+H-H2O]+ 306.01691 158.2
[M+HCOO]- 368.01785 176.8
[M+CH3COO]- 382.03350 205.6
[M+Na-2H]- 343.99432 164.2
[M]+ 323.01910 165.6
[M]- 323.02020 165.6
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.