CID 154577642

2418726-31-3

Structural Information

Molecular Formula
C12H14ClNO2
SMILES
COC(=O)C1(CCC1)CC2=CN=C(C=C2)Cl
InChI
InChI=1S/C12H14ClNO2/c1-16-11(15)12(5-2-6-12)7-9-3-4-10(13)14-8-9/h3-4,8H,2,5-7H2,1H3
InChIKey
RWNVQYMCXAFCNV-UHFFFAOYSA-N
Compound name
methyl 1-[(6-chloropyridin-3-yl)methyl]cyclobutane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.0713 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.07858 146.6
[M+Na]+ 262.06052 154.0
[M-H]- 238.06402 151.7
[M+NH4]+ 257.10512 159.4
[M+K]+ 278.03446 153.4
[M+H-H2O]+ 222.06856 135.9
[M+HCOO]- 284.06950 162.6
[M+CH3COO]- 298.08515 192.0
[M+Na-2H]- 260.04597 152.0
[M]+ 239.07075 157.9
[M]- 239.07185 157.9
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.