CID 10083451

675882-71-0

Structural Information

Molecular Formula
C13H18N2O3
SMILES
CCCC(=O)NC1=C(C=C(C=C1C)C(=O)OC)N
InChI
InChI=1S/C13H18N2O3/c1-4-5-11(16)15-12-8(2)6-9(7-10(12)14)13(17)18-3/h6-7H,4-5,14H2,1-3H3,(H,15,16)
InChIKey
UITANFWKOFOWHF-UHFFFAOYSA-N
Compound name
methyl 3-amino-4-(butanoylamino)-5-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

14
Patents

250.13174 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.13902 158.1
[M+Na]+ 273.12096 164.8
[M-H]- 249.12446 161.6
[M+NH4]+ 268.16556 174.9
[M+K]+ 289.09490 163.1
[M+H-H2O]+ 233.12900 151.3
[M+HCOO]- 295.12994 181.7
[M+CH3COO]- 309.14559 201.2
[M+Na-2H]- 271.10641 159.0
[M]+ 250.13119 159.5
[M]- 250.13229 159.5
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