CID 461468

4-[(3-bromo-1,4-dioxo-4a,8a-dihydronaphthalen-2-yl)amino]butanoic acid

Structural Information

Molecular Formula
C14H14BrNO4
SMILES
C1=CC2C(C=C1)C(=O)C(=C(C2=O)NCCCC(=O)O)Br
InChI
InChI=1S/C14H14BrNO4/c15-11-12(16-7-3-6-10(17)18)14(20)9-5-2-1-4-8(9)13(11)19/h1-2,4-5,8-9,16H,3,6-7H2,(H,17,18)
InChIKey
PMQVWSCTJNNXDU-UHFFFAOYSA-N
Compound name
4-[(3-bromo-1,4-dioxo-4a,8a-dihydronaphthalen-2-yl)amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.01062 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.01790 166.0
[M+Na]+ 361.99984 175.5
[M-H]- 338.00334 171.2
[M+NH4]+ 357.04444 183.2
[M+K]+ 377.97378 163.5
[M+H-H2O]+ 322.00788 164.9
[M+HCOO]- 384.00882 182.9
[M+CH3COO]- 398.02447 207.4
[M+Na-2H]- 359.98529 169.7
[M]+ 339.01007 183.8
[M]- 339.01117 183.8
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.