CID 116125

Succinic acid, (5-chloro-2-benzoxazolinon-3-yl)methyl ester

Structural Information

Molecular Formula
C12H10ClNO6
SMILES
C1=CC2=C(C=C1Cl)OC(=O)N2COC(=O)CCC(=O)O
InChI
InChI=1S/C12H10ClNO6/c13-7-1-2-8-9(5-7)20-12(18)14(8)6-19-11(17)4-3-10(15)16/h1-2,5H,3-4,6H2,(H,15,16)
InChIKey
VMHZBJLIWFAJCX-UHFFFAOYSA-N
Compound name
4-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methoxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.01965 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.02693 157.9
[M+Na]+ 322.00887 169.2
[M-H]- 298.01237 161.7
[M+NH4]+ 317.05347 173.8
[M+K]+ 337.98281 166.7
[M+H-H2O]+ 282.01691 152.6
[M+HCOO]- 344.01785 175.1
[M+CH3COO]- 358.03350 196.3
[M+Na-2H]- 319.99432 162.0
[M]+ 299.01910 167.6
[M]- 299.02020 167.6
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

No patent data available for this compound.