CID 3007618

107659-46-1

Structural Information

Molecular Formula
C19H21N3O4
SMILES
COC1=CC=C(C=C1)[C@@H]([C@](CN2C=NC=N2)(C3=CC=C(C=C3)OC)O)O
InChI
InChI=1S/C19H21N3O4/c1-25-16-7-3-14(4-8-16)18(23)19(24,11-22-13-20-12-21-22)15-5-9-17(26-2)10-6-15/h3-10,12-13,18,23-24H,11H2,1-2H3/t18-,19-/m0/s1
InChIKey
ZJADLCCOVDWBCP-OALUTQOASA-N
Compound name
(1S,2R)-1,2-bis(4-methoxyphenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

355.1532 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.16048 183.1
[M+Na]+ 378.14242 188.8
[M-H]- 354.14592 186.6
[M+NH4]+ 373.18702 191.5
[M+K]+ 394.11636 184.8
[M+H-H2O]+ 338.15046 172.9
[M+HCOO]- 400.15140 198.9
[M+CH3COO]- 414.16705 207.8
[M+Na-2H]- 376.12787 186.0
[M]+ 355.15265 185.0
[M]- 355.15375 185.0
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.