CID 10005538

Schembl12240581

Structural Information

Molecular Formula
C20H19Cl2N3O5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC2COC(O2)(CN3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl
InChI
InChI=1S/C20H19Cl2N3O5S/c1-14-2-5-17(6-3-14)31(26,27)29-10-16-9-28-20(30-16,11-25-13-23-12-24-25)18-7-4-15(21)8-19(18)22/h2-8,12-13,16H,9-11H2,1H3
InChIKey
USLNGHIZGCHFQQ-UHFFFAOYSA-N
Compound name
[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

483.04224 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.04952 204.7
[M+Na]+ 506.03146 219.0
[M+NH4]+ 501.07606 211.5
[M+K]+ 522.00540 212.8
[M-H]- 482.03496 210.8
[M+Na-2H]- 504.01691 212.6
[M]+ 483.04169 209.7
[M]- 483.04279 209.7
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

patents stripe