CID 10220107

1235568-21-4

Structural Information

Molecular Formula
C13H19NO2
SMILES
C1CC[C@@]([C@H](C1)CN)(C2=CC(=CC=C2)O)O
InChI
InChI=1S/C13H19NO2/c14-9-11-4-1-2-7-13(11,16)10-5-3-6-12(15)8-10/h3,5-6,8,11,15-16H,1-2,4,7,9,14H2/t11-,13+/m1/s1
InChIKey
MJTYLDGVLFSXDG-YPMHNXCESA-N
Compound name
3-[(1R,2R)-2-(aminomethyl)-1-hydroxycyclohexyl]phenol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

16
Patents

221.14159 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.14887 151.3
[M+Na]+ 244.13081 156.4
[M-H]- 220.13431 154.5
[M+NH4]+ 239.17541 169.6
[M+K]+ 260.10475 152.6
[M+H-H2O]+ 204.13885 145.3
[M+HCOO]- 266.13979 169.5
[M+CH3COO]- 280.15544 185.3
[M+Na-2H]- 242.11626 155.0
[M]+ 221.14104 144.4
[M]- 221.14214 144.4
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