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 164.2
[M+Na]+ 330.05035 172.2
[M-H]- 306.05385 167.7
[M+NH4]+ 325.09495 180.2
[M+K]+ 346.02429 168.0
[M+H-H2O]+ 290.05839 159.3
[M+HCOO]- 352.05933 178.6
[M+CH3COO]- 366.07498 206.9
[M+Na-2H]- 328.03580 165.0
[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.