CID 91551

3-anilinopropane-1,2-diol

Structural Information

Molecular Formula
C9H13NO2
SMILES
C1=CC=C(C=C1)NCC(CO)O
InChI
InChI=1S/C9H13NO2/c11-7-9(12)6-10-8-4-2-1-3-5-8/h1-5,9-12H,6-7H2
InChIKey
INHHFZUVCCBNTO-UHFFFAOYSA-N
Compound name
3-anilinopropane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

31
References

199
Patents

167.09464 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.101916 135.7
[M+Na]+ 190.083858 141.0
[M-H]- 166.087364 136.3
[M+NH4]+ 185.128463 154.2
[M+K]+ 206.057798 138.7
[M+H-H2O]+ 150.091900 129.8
[M+HCOO]- 212.092841 157.7
[M+CH3COO]- 226.108491 175.9
[M+Na-2H]- 188.069306 141.9
[M]+ 167.09409142 133.2
[M]- 167.09518858 133.2
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