CID 9553307

478257-24-8

Structural Information

Molecular Formula
C19H18N4O4S
SMILES
CC(=O)OC1=C(C=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC=CC=C3OC)OC
InChI
InChI=1S/C19H18N4O4S/c1-12(24)27-16-9-8-13(10-17(16)26-3)11-20-23-18(21-22-19(23)28)14-6-4-5-7-15(14)25-2/h4-11H,1-3H3,(H,22,28)/b20-11+
InChIKey
IVWBZDWNZPBERX-RGVLZGJSSA-N
Compound name
[2-methoxy-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

398.1049 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.11218 193.2
[M+Na]+ 421.09412 202.7
[M-H]- 397.09762 200.4
[M+NH4]+ 416.13872 202.4
[M+K]+ 437.06806 196.9
[M+H-H2O]+ 381.10216 183.3
[M+HCOO]- 443.10310 210.4
[M+CH3COO]- 457.11875 220.9
[M+Na-2H]- 419.07957 192.0
[M]+ 398.10435 199.9
[M]- 398.10545 199.9
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.