CID 23009902

2-(2-pyrrolidin-1-yl-ethoxy)-benzoic acid hydrochloride

Structural Information

Molecular Formula
C13H17NO3
SMILES
C1CCN(C1)CCOC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C13H17NO3/c15-13(16)11-5-1-2-6-12(11)17-10-9-14-7-3-4-8-14/h1-2,5-6H,3-4,7-10H2,(H,15,16)
InChIKey
QYJLYFQFEIBTAJ-UHFFFAOYSA-N
Compound name
2-(2-pyrrolidin-1-ylethoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

235.12085 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.12813 153.4
[M+Na]+ 258.11007 158.6
[M-H]- 234.11357 156.8
[M+NH4]+ 253.15467 170.4
[M+K]+ 274.08401 156.1
[M+H-H2O]+ 218.11811 145.9
[M+HCOO]- 280.11905 173.1
[M+CH3COO]- 294.13470 186.9
[M+Na-2H]- 256.09552 155.2
[M]+ 235.12030 152.0
[M]- 235.12140 152.0
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