CID 3007619

107659-47-2

Structural Information

Molecular Formula
C19H21N3O2
SMILES
CC1=CC=C(C=C1)[C@@H]([C@](CN2C=NC=N2)(C3=CC=C(C=C3)C)O)O
InChI
InChI=1S/C19H21N3O2/c1-14-3-7-16(8-4-14)18(23)19(24,11-22-13-20-12-21-22)17-9-5-15(2)6-10-17/h3-10,12-13,18,23-24H,11H2,1-2H3/t18-,19-/m0/s1
InChIKey
ZQCUPHXTIYEYEM-OALUTQOASA-N
Compound name
(1S,2R)-1,2-bis(4-methylphenyl)-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

323.1634 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.17068 177.9
[M+Na]+ 346.15262 184.2
[M-H]- 322.15612 181.4
[M+NH4]+ 341.19722 187.9
[M+K]+ 362.12656 178.7
[M+H-H2O]+ 306.16066 168.1
[M+HCOO]- 368.16160 193.4
[M+CH3COO]- 382.17725 203.5
[M+Na-2H]- 344.13807 180.5
[M]+ 323.16285 177.1
[M]- 323.16395 177.1
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

No patent data available for this compound.