CID 707030

180179-66-2

Structural Information

Molecular Formula
C15H14ClNO4
SMILES
CC(C)[C@@H](C(=O)O)NC1=C(C(=O)C2=CC=CC=C2C1=O)Cl
InChI
InChI=1S/C15H14ClNO4/c1-7(2)11(15(20)21)17-12-10(16)13(18)8-5-3-4-6-9(8)14(12)19/h3-7,11,17H,1-2H3,(H,20,21)/t11-/m0/s1
InChIKey
OIPYTSUOFLTABO-NSHDSACASA-N
Compound name
(2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.06113 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.06841 165.0
[M+Na]+ 330.05035 176.5
[M+NH4]+ 325.09495 171.4
[M+K]+ 346.02429 171.7
[M-H]- 306.05385 165.8
[M+Na-2H]- 328.03580 168.1
[M]+ 307.06058 166.8
[M]- 307.06168 166.8
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.