CID 3065517

108260-22-6

Structural Information

Molecular Formula
C12H12ClNO3
SMILES
C1CN1C(CC(=O)C2=CC=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C12H12ClNO3/c13-9-3-1-8(2-4-9)11(15)7-10(12(16)17)14-5-6-14/h1-4,10H,5-7H2,(H,16,17)
InChIKey
LSASIUNSAZXVTL-UHFFFAOYSA-N
Compound name
2-(aziridin-1-yl)-4-(4-chlorophenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.05057 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.057846 150.6
[M+Na]+ 276.039788 159.2
[M-H]- 252.043294 155.2
[M+NH4]+ 271.084393 161.4
[M+K]+ 292.013728 154.3
[M+H-H2O]+ 236.047830 144.1
[M+HCOO]- 298.048771 165.8
[M+CH3COO]- 312.064421 193.7
[M+Na-2H]- 274.025236 152.8
[M]+ 253.05002142 154.8
[M]- 253.05111858 154.8
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

No patent data available for this compound.