CID 156593840

103661-14-9

Structural Information

Molecular Formula
C14H15Cl2N3O5S
SMILES
CS(=O)(=O)OC[C@H]1CO[C@](O1)(CN2C=NN=C2)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C14H15Cl2N3O5S/c1-25(20,21)23-6-11-5-22-14(24-11,7-19-8-17-18-9-19)12-3-2-10(15)4-13(12)16/h2-4,8-9,11H,5-7H2,1H3/t11-,14+/m1/s1
InChIKey
PIVYXNNEDVRQJV-RISCZKNCSA-N
Compound name
[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-4-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.01096 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.01824 185.4
[M+Na]+ 430.00018 196.0
[M-H]- 406.00368 193.4
[M+NH4]+ 425.04478 196.9
[M+K]+ 445.97412 194.1
[M+H-H2O]+ 390.00822 179.3
[M+HCOO]- 452.00916 189.6
[M+CH3COO]- 466.02481 210.9
[M+Na-2H]- 427.98563 186.0
[M]+ 407.01041 194.8
[M]- 407.01151 194.8
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

No patent data available for this compound.