CID 15954297

107680-22-8

Structural Information

Molecular Formula
C20H21Cl2N3O2
SMILES
CC(C)C(CN1C=NC=N1)(C(C2=CC=C(C=C2)Cl)(C3=CC=C(C=C3)Cl)O)O
InChI
InChI=1S/C20H21Cl2N3O2/c1-14(2)19(26,11-25-13-23-12-24-25)20(27,15-3-7-17(21)8-4-15)16-5-9-18(22)10-6-16/h3-10,12-14,26-27H,11H2,1-2H3
InChIKey
BGVBEHUAEVCURQ-UHFFFAOYSA-N
Compound name
1,1-bis(4-chlorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

405.10107 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.10835 193.3
[M+Na]+ 428.09029 200.3
[M-H]- 404.09379 196.1
[M+NH4]+ 423.13489 201.4
[M+K]+ 444.06423 192.9
[M+H-H2O]+ 388.09833 183.8
[M+HCOO]- 450.09927 196.9
[M+CH3COO]- 464.11492 214.6
[M+Na-2H]- 426.07574 195.2
[M]+ 405.10052 195.6
[M]- 405.10162 195.6
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.