CID 6861321

478254-37-4

Structural Information

Molecular Formula
C18H15ClN4O3S
SMILES
CC(=O)OC1=C(C=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC=CC=C3Cl)OC
InChI
InChI=1S/C18H15ClN4O3S/c1-11(24)26-15-8-7-12(9-16(15)25-2)10-20-23-17(21-22-18(23)27)13-5-3-4-6-14(13)19/h3-10H,1-2H3,(H,22,27)/b20-10+
InChIKey
BHZUVAQSXCOSCC-KEBDBYFISA-N
Compound name
[4-[(E)-[3-(2-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2-methoxyphenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.05533 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.06261 192.6
[M+Na]+ 425.04455 207.1
[M+NH4]+ 420.08915 198.2
[M+K]+ 441.01849 199.5
[M-H]- 401.04805 196.3
[M+Na-2H]- 423.03000 199.9
[M]+ 402.05478 196.3
[M]- 402.05588 196.3
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.