CID 3065517

Alpha-aziridinyl-beta-(p-chlorobenzoyl)propionic acid sodium salt

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]+ 254.05785 150.6
[M+Na]+ 276.03979 159.2
[M-H]- 252.04329 155.2
[M+NH4]+ 271.08439 161.4
[M+K]+ 292.01373 154.3
[M+H-H2O]+ 236.04783 144.1
[M+HCOO]- 298.04877 165.8
[M+CH3COO]- 312.06442 193.7
[M+Na-2H]- 274.02524 152.8
[M]+ 253.05002 154.8
[M]- 253.05112 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.