CID 6861221

478254-10-3

Structural Information

Molecular Formula
C19H17ClN4O4S
SMILES
CC(=O)OC1=C(C=C(C=C1OC)/C=N/N2C(=NNC2=S)C3=CC=CC=C3Cl)OC
InChI
InChI=1S/C19H17ClN4O4S/c1-11(25)28-17-15(26-2)8-12(9-16(17)27-3)10-21-24-18(22-23-19(24)29)13-6-4-5-7-14(13)20/h4-10H,1-3H3,(H,23,29)/b21-10+
InChIKey
AYVRFZHJJFJDNB-UFFVCSGVSA-N
Compound name
[4-[(E)-[3-(2-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2,6-dimethoxyphenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.06592 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.07320 200.6
[M+Na]+ 455.05514 214.7
[M+NH4]+ 450.09974 205.5
[M+K]+ 471.02908 207.7
[M-H]- 431.05864 203.9
[M+Na-2H]- 453.04059 207.0
[M]+ 432.06537 204.1
[M]- 432.06647 204.1
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.