CID 1900032

67914-86-7

Structural Information

Molecular Formula
C14H15Cl2N3O5S
SMILES
CS(=O)(=O)OC[C@H]1CO[C@](O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C14H15Cl2N3O5S/c1-25(20,21)23-6-11-5-22-14(24-11,7-19-9-17-8-18-19)12-3-2-10(15)4-13(12)16/h2-4,8-9,11H,5-7H2,1H3/t11-,14+/m1/s1
InChIKey
QIMASXGTWQEFGS-RISCZKNCSA-N
Compound name
[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

40
Patents

407.01096 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.01824 185.2
[M+Na]+ 430.00018 197.5
[M+NH4]+ 425.04478 191.9
[M+K]+ 445.97412 192.8
[M-H]- 406.00368 188.6
[M+Na-2H]- 427.98563 190.9
[M]+ 407.01041 189.0
[M]- 407.01151 189.0
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

patents stripe