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]+ 254.094236 157.0
[M+Na]+ 276.076178 165.1
[M-H]- 252.079684 161.0
[M+NH4]+ 271.120783 175.0
[M+K]+ 292.050118 160.1
[M+H-H2O]+ 236.084220 150.8
[M+HCOO]- 298.085161 171.8
[M+CH3COO]- 312.100811 190.3
[M+Na-2H]- 274.061626 156.8
[M]+ 253.08641142 156.9
[M]- 253.08750858 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.