CID 129494082

2402789-39-1

Structural Information

Molecular Formula
C13H16ClNO2
SMILES
CC1=CC(=C(C=C1)[C@@H]2CNC[C@H]2C(=O)OC)Cl
InChI
InChI=1S/C13H16ClNO2/c1-8-3-4-9(12(14)5-8)10-6-15-7-11(10)13(16)17-2/h3-5,10-11,15H,6-7H2,1-2H3/t10-,11+/m0/s1
InChIKey
WMGICSLBYXLPRF-WDEREUQCSA-N
Compound name
methyl (3S,4R)-4-(2-chloro-4-methylphenyl)pyrrolidine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.08696 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.09424 157.0
[M+Na]+ 276.07618 165.1
[M-H]- 252.07968 161.0
[M+NH4]+ 271.12078 175.0
[M+K]+ 292.05012 160.1
[M+H-H2O]+ 236.08422 150.8
[M+HCOO]- 298.08516 171.8
[M+CH3COO]- 312.10081 190.3
[M+Na-2H]- 274.06163 156.8
[M]+ 253.08641 156.9
[M]- 253.08751 156.9
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.