CID 9795680

152628-01-8

Structural Information

Molecular Formula
C13H16N2O5
SMILES
CCCC(=O)NC1=C(C=C(C=C1C)C(=O)OC)[N+](=O)[O-]
InChI
InChI=1S/C13H16N2O5/c1-4-5-11(16)14-12-8(2)6-9(13(17)20-3)7-10(12)15(18)19/h6-7H,4-5H2,1-3H3,(H,14,16)
InChIKey
IGCBUUTXGYCQAI-UHFFFAOYSA-N
Compound name
methyl 4-(butanoylamino)-3-methyl-5-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

39
Patents

280.10593 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.11321 161.4
[M+Na]+ 303.09515 167.5
[M-H]- 279.09865 165.3
[M+NH4]+ 298.13975 176.4
[M+K]+ 319.06909 162.4
[M+H-H2O]+ 263.10319 159.2
[M+HCOO]- 325.10413 185.7
[M+CH3COO]- 339.11978 197.4
[M+Na-2H]- 301.08060 164.7
[M]+ 280.10538 163.2
[M]- 280.10648 163.2
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.