CID 390795

Nsc688791

Structural Information

Molecular Formula
C15H13NO5
SMILES
COC(=O)C1=C(C=C(C=C1)NCC2=CC(=O)C=CC2=O)O
InChI
InChI=1S/C15H13NO5/c1-21-15(20)12-4-2-10(7-14(12)19)16-8-9-6-11(17)3-5-13(9)18/h2-7,16,19H,8H2,1H3
InChIKey
MSZWFUNQRVBYKU-UHFFFAOYSA-N
Compound name
methyl 4-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methylamino]-2-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

287.07938 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.08666 161.2
[M+Na]+ 310.06860 168.9
[M-H]- 286.07210 167.2
[M+NH4]+ 305.11320 175.9
[M+K]+ 326.04254 166.0
[M+H-H2O]+ 270.07664 153.7
[M+HCOO]- 332.07758 183.9
[M+CH3COO]- 346.09323 201.1
[M+Na-2H]- 308.05405 163.9
[M]+ 287.07883 162.6
[M]- 287.07993 162.6
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

patents stripe