CID 1515

3,4-pyrrolidinediol, 2-(4-aminophenyl)-5-(hydroxymethyl)-, (2s,3s,4r,5r)-

Structural Information

Molecular Formula
C11H16N2O3
SMILES
C1=CC(=CC=C1C2C(C(C(N2)CO)O)O)N
InChI
InChI=1S/C11H16N2O3/c12-7-3-1-6(2-4-7)9-11(16)10(15)8(5-14)13-9/h1-4,8-11,13-16H,5,12H2
InChIKey
SQENVZNKXLCDLF-UHFFFAOYSA-N
Compound name
2-(4-aminophenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.11609 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.12337 149.9
[M+Na]+ 247.10531 156.5
[M-H]- 223.10881 150.1
[M+NH4]+ 242.14991 165.7
[M+K]+ 263.07925 151.7
[M+H-H2O]+ 207.11335 143.7
[M+HCOO]- 269.11429 166.8
[M+CH3COO]- 283.12994 182.2
[M+Na-2H]- 245.09076 150.0
[M]+ 224.11554 143.2
[M]- 224.11664 143.2
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.