CID 11565680

Chembl196820

Structural Information

Molecular Formula
C17H19NO4
SMILES
CC(C)CC(C(=O)OC)NC1=CC(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C17H19NO4/c1-10(2)8-14(17(21)22-3)18-13-9-15(19)11-6-4-5-7-12(11)16(13)20/h4-7,9-10,14,18H,8H2,1-3H3
InChIKey
BIMJGBWSTZSALX-UHFFFAOYSA-N
Compound name
methyl 2-[(1,4-dioxonaphthalen-2-yl)amino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

301.1314 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.13868 168.2
[M+Na]+ 324.12062 174.1
[M-H]- 300.12412 172.4
[M+NH4]+ 319.16522 184.0
[M+K]+ 340.09456 172.0
[M+H-H2O]+ 284.12866 161.2
[M+HCOO]- 346.12960 187.9
[M+CH3COO]- 360.14525 209.6
[M+Na-2H]- 322.10607 169.3
[M]+ 301.13085 170.4
[M]- 301.13195 170.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.