CID 15881085

Isoladol hydrochloride

Structural Information

Molecular Formula
C16H19NO3
SMILES
COC1=CC=C(C=C1)[C@H]([C@H](C2=CC=C(C=C2)OC)O)N
InChI
InChI=1S/C16H19NO3/c1-19-13-7-3-11(4-8-13)15(17)16(18)12-5-9-14(20-2)10-6-12/h3-10,15-16,18H,17H2,1-2H3/t15-,16+/m1/s1
InChIKey
DUEBHXGFCXXGHK-CVEARBPZSA-N
Compound name
(1S,2R)-2-amino-1,2-bis(4-methoxyphenyl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

273.1365 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.14378 163.9
[M+Na]+ 296.12572 169.3
[M-H]- 272.12922 168.7
[M+NH4]+ 291.17032 178.6
[M+K]+ 312.09966 166.6
[M+H-H2O]+ 256.13376 156.1
[M+HCOO]- 318.13470 185.1
[M+CH3COO]- 332.15035 200.1
[M+Na-2H]- 294.11117 165.8
[M]+ 273.13595 163.9
[M]- 273.13705 163.9
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