CID 707014

180179-68-4

Structural Information

Molecular Formula
C16H16ClNO4
SMILES
CC(C)C[C@@H](C(=O)O)NC1=C(C(=O)C2=CC=CC=C2C1=O)Cl
InChI
InChI=1S/C16H16ClNO4/c1-8(2)7-11(16(21)22)18-13-12(17)14(19)9-5-3-4-6-10(9)15(13)20/h3-6,8,11,18H,7H2,1-2H3,(H,21,22)/t11-/m0/s1
InChIKey
FOQCZPYGTIULFZ-NSHDSACASA-N
Compound name
(2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.07678 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.08406 168.9
[M+Na]+ 344.06600 176.5
[M-H]- 320.06950 172.2
[M+NH4]+ 339.11060 184.3
[M+K]+ 360.03994 172.1
[M+H-H2O]+ 304.07404 163.8
[M+HCOO]- 366.07498 183.0
[M+CH3COO]- 380.09063 209.9
[M+Na-2H]- 342.05145 169.1
[M]+ 321.07623 171.8
[M]- 321.07733 171.8
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.