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 180.8
[M+Na]+ 375.10972 188.9
[M-H]- 351.11322 184.2
[M+NH4]+ 370.15432 192.0
[M+K]+ 391.08366 186.0
[M+H-H2O]+ 335.11776 172.0
[M+HCOO]- 397.11870 196.0
[M+CH3COO]- 411.13435 214.2
[M+Na-2H]- 373.09517 178.0
[M]+ 352.11995 188.3
[M]- 352.12105 188.3
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.