CID 718591

Methyl 5-chloro-4-(isobutyrylamino)-2-methoxybenzoate

Structural Information

Molecular Formula
C13H16ClNO4
SMILES
CC(C)C(=O)NC1=C(C=C(C(=C1)OC)C(=O)OC)Cl
InChI
InChI=1S/C13H16ClNO4/c1-7(2)12(16)15-10-6-11(18-3)8(5-9(10)14)13(17)19-4/h5-7H,1-4H3,(H,15,16)
InChIKey
MFRDRHQVUHOVGS-UHFFFAOYSA-N
Compound name
methyl 5-chloro-2-methoxy-4-(2-methylpropanoylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

285.07678 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.08406 161.5
[M+Na]+ 308.06600 172.5
[M+NH4]+ 303.11060 167.6
[M+K]+ 324.03994 168.1
[M-H]- 284.06950 162.0
[M+Na-2H]- 306.05145 165.3
[M]+ 285.07623 163.2
[M]- 285.07733 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

No patent data available for this compound.