CID 3715108

677330-65-3

Structural Information

Molecular Formula
C16H22N4O5S
SMILES
CC(C)OC(=O)CSC1=NN=C(N1N)C2=CC(=C(C(=C2)OC)OC)OC
InChI
InChI=1S/C16H22N4O5S/c1-9(2)25-13(21)8-26-16-19-18-15(20(16)17)10-6-11(22-3)14(24-5)12(7-10)23-4/h6-7,9H,8,17H2,1-5H3
InChIKey
HTVYNKKWWUSWRH-UHFFFAOYSA-N
Compound name
propan-2-yl 2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.1311 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.13838 187.7
[M+Na]+ 405.12032 195.8
[M-H]- 381.12382 191.2
[M+NH4]+ 400.16492 197.7
[M+K]+ 421.09426 193.4
[M+H-H2O]+ 365.12836 178.9
[M+HCOO]- 427.12930 202.7
[M+CH3COO]- 441.14495 220.6
[M+Na-2H]- 403.10577 184.0
[M]+ 382.13055 197.3
[M]- 382.13165 197.3
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.