CID 643446

102069-83-0

Structural Information

Molecular Formula
C13H17NO3
SMILES
COC1=CC=CC=C1C(=O)N2CCC[C@H]2CO
InChI
InChI=1S/C13H17NO3/c1-17-12-7-3-2-6-11(12)13(16)14-8-4-5-10(14)9-15/h2-3,6-7,10,15H,4-5,8-9H2,1H3/t10-/m0/s1
InChIKey
ZPRSXRGRMZPZQY-JTQLQIEISA-N
Compound name
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

235.12085 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.12813 154.3
[M+Na]+ 258.11007 164.8
[M+NH4]+ 253.15467 161.4
[M+K]+ 274.08401 161.3
[M-H]- 234.11357 155.9
[M+Na-2H]- 256.09552 159.2
[M]+ 235.12030 155.9
[M]- 235.12140 155.9
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

patents stripe