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 160.6
[M+Na]+ 308.06600 168.7
[M-H]- 284.06950 164.8
[M+NH4]+ 303.11060 177.5
[M+K]+ 324.03994 166.5
[M+H-H2O]+ 268.07404 155.4
[M+HCOO]- 330.07498 178.8
[M+CH3COO]- 344.09063 203.4
[M+Na-2H]- 306.05145 161.1
[M]+ 285.07623 166.9
[M]- 285.07733 166.9
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.