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 199.1
[M+Na]+ 455.05514 209.9
[M-H]- 431.05864 206.7
[M+NH4]+ 450.09974 208.2
[M+K]+ 471.02908 203.1
[M+H-H2O]+ 415.06318 189.9
[M+HCOO]- 477.06412 211.7
[M+CH3COO]- 491.07977 225.7
[M+Na-2H]- 453.04059 196.8
[M]+ 432.06537 208.3
[M]- 432.06647 208.3
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.