CID 10968509

Ec 696-318-8

Structural Information

Molecular Formula
C14H16ClNO4
SMILES
CC(C)(C(=O)OCC=C)OC(=O)C1=C(C=CC(=C1)N)Cl
InChI
InChI=1S/C14H16ClNO4/c1-4-7-19-13(18)14(2,3)20-12(17)10-8-9(16)5-6-11(10)15/h4-6,8H,1,7,16H2,2-3H3
InChIKey
RGPKEFLHWNRAPS-UHFFFAOYSA-N
Compound name
(2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 5-amino-2-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

297.07678 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.08406 165.1
[M+Na]+ 320.06600 172.8
[M-H]- 296.06950 168.5
[M+NH4]+ 315.11060 181.0
[M+K]+ 336.03994 169.3
[M+H-H2O]+ 280.07404 160.0
[M+HCOO]- 342.07498 181.9
[M+CH3COO]- 356.09063 203.1
[M+Na-2H]- 318.05145 166.7
[M]+ 297.07623 169.8
[M]- 297.07733 169.8
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

patents stripe