CID 56472

92697-56-8

Structural Information

Molecular Formula
C15H21N3O6
SMILES
CCN(CC)CCNC(=O)C1=C(C(=CC(=C1)C(=O)OC)[N+](=O)[O-])O
InChI
InChI=1S/C15H21N3O6/c1-4-17(5-2)7-6-16-14(20)11-8-10(15(21)24-3)9-12(13(11)19)18(22)23/h8-9,19H,4-7H2,1-3H3,(H,16,20)
InChIKey
VGIZFCODQYHHLZ-UHFFFAOYSA-N
Compound name
methyl 3-[2-(diethylamino)ethylcarbamoyl]-4-hydroxy-5-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.14304 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.15032 176.5
[M+Na]+ 362.13226 184.4
[M+NH4]+ 357.17686 180.1
[M+K]+ 378.10620 184.3
[M-H]- 338.13576 177.4
[M+Na-2H]- 360.11771 178.1
[M]+ 339.14249 177.2
[M]- 339.14359 177.2
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.