CID 6879069

2,6-dimethoxy-4-((e)-{[3-(2-methoxyphenyl)-5-sulfanyl-4h-1,2,4-triazol-4-yl]imino}methyl)phenyl acetate

Structural Information

Molecular Formula
C20H20N4O5S
SMILES
CC(=O)OC1=C(C=C(C=C1OC)/C=N/N2C(=NNC2=S)C3=CC=CC=C3OC)OC
InChI
InChI=1S/C20H20N4O5S/c1-12(25)29-18-16(27-3)9-13(10-17(18)28-4)11-21-24-19(22-23-20(24)30)14-7-5-6-8-15(14)26-2/h5-11H,1-4H3,(H,23,30)/b21-11+
InChIKey
BROJVJXFOMTRBH-SRZZPIQSSA-N
Compound name
[2,6-dimethoxy-4-[(E)-[3-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.11545 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.12273 200.3
[M+Na]+ 451.10467 209.7
[M-H]- 427.10817 207.7
[M+NH4]+ 446.14927 208.4
[M+K]+ 467.07861 204.5
[M+H-H2O]+ 411.11271 190.3
[M+HCOO]- 473.11365 217.3
[M+CH3COO]- 487.12930 227.3
[M+Na-2H]- 449.09012 198.2
[M]+ 428.11490 209.1
[M]- 428.11600 209.1
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.