CID 25058141

4-{[(2r)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol

Structural Information

Molecular Formula
C18H19NO3
SMILES
CC1=CC=CC=C1[C@H]2CCCN2C(=O)C3=C(C=C(C=C3)O)O
InChI
InChI=1S/C18H19NO3/c1-12-5-2-3-6-14(12)16-7-4-10-19(16)18(22)15-9-8-13(20)11-17(15)21/h2-3,5-6,8-9,11,16,20-21H,4,7,10H2,1H3/t16-/m1/s1
InChIKey
TWODFUZHWYZBHZ-MRXNPFEDSA-N
Compound name
(2,4-dihydroxyphenyl)-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

297.1365 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.143776 169.5
[M+Na]+ 320.125718 176.1
[M-H]- 296.129224 175.7
[M+NH4]+ 315.170323 183.7
[M+K]+ 336.099658 171.1
[M+H-H2O]+ 280.133760 161.6
[M+HCOO]- 342.134701 187.3
[M+CH3COO]- 356.150351 198.5
[M+Na-2H]- 318.111166 168.4
[M]+ 297.13595142 166.6
[M]- 297.13704858 166.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe