CID 2041394

573707-34-3

Structural Information

Molecular Formula
C15H20N4O4S
SMILES
CC(C)OC(=O)CSC1=NN=C(N1N)C2=CC(=C(C=C2)OC)OC
InChI
InChI=1S/C15H20N4O4S/c1-9(2)23-13(20)8-24-15-18-17-14(19(15)16)10-5-6-11(21-3)12(7-10)22-4/h5-7,9H,8,16H2,1-4H3
InChIKey
PFYXOFOUPHPNGF-UHFFFAOYSA-N
Compound name
propan-2-yl 2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.1205 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.12778 182.2
[M+Na]+ 375.10972 191.9
[M+NH4]+ 370.15432 186.6
[M+K]+ 391.08366 188.2
[M-H]- 351.11322 182.6
[M+Na-2H]- 373.09517 185.4
[M]+ 352.11995 183.8
[M]- 352.12105 183.8
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.