CID 3038607

Brn 1467012

Structural Information

Molecular Formula
C10H10ClNO3
SMILES
CC(=O)CC(=O)OCC1=CC(=CN=C1)Cl
InChI
InChI=1S/C10H10ClNO3/c1-7(13)2-10(14)15-6-8-3-9(11)5-12-4-8/h3-5H,2,6H2,1H3
InChIKey
ZROAVUQNQUOBGK-UHFFFAOYSA-N
Compound name
(5-chloropyridin-3-yl)methyl 3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.03493 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.04221 144.3
[M+Na]+ 250.02415 153.1
[M-H]- 226.02765 146.7
[M+NH4]+ 245.06875 162.0
[M+K]+ 265.99809 150.2
[M+H-H2O]+ 210.03219 138.4
[M+HCOO]- 272.03313 161.9
[M+CH3COO]- 286.04878 187.2
[M+Na-2H]- 248.00960 148.7
[M]+ 227.03438 149.1
[M]- 227.03548 149.1
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.