CID 53419935

Tert-butyl 2-(2-chloropyridin-3-yl)acetate

Structural Information

Molecular Formula
C11H14ClNO2
SMILES
CC(C)(C)OC(=O)CC1=C(N=CC=C1)Cl
InChI
InChI=1S/C11H14ClNO2/c1-11(2,3)15-9(14)7-8-5-4-6-13-10(8)12/h4-6H,7H2,1-3H3
InChIKey
JCLLWIAONURJSH-UHFFFAOYSA-N
Compound name
tert-butyl 2-(2-chloropyridin-3-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

227.0713 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.07858 148.1
[M+Na]+ 250.06052 157.0
[M-H]- 226.06402 150.7
[M+NH4]+ 245.10512 166.3
[M+K]+ 266.03446 153.9
[M+H-H2O]+ 210.06856 142.6
[M+HCOO]- 272.06950 164.3
[M+CH3COO]- 286.08515 187.9
[M+Na-2H]- 248.04597 153.8
[M]+ 227.07075 152.6
[M]- 227.07185 152.6
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

patents stripe