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]+ 324.170676 177.9
[M+Na]+ 346.152618 184.2
[M-H]- 322.156124 181.4
[M+NH4]+ 341.197223 187.9
[M+K]+ 362.126558 178.7
[M+H-H2O]+ 306.160660 168.1
[M+HCOO]- 368.161601 193.4
[M+CH3COO]- 382.177251 203.5
[M+Na-2H]- 344.138066 180.5
[M]+ 323.16285142 177.1
[M]- 323.16394858 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.