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

literature stripe

Patent stripe

patents stripe