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 192.1
[M+Na]+ 425.04455 203.0
[M-H]- 401.04805 199.4
[M+NH4]+ 420.08915 202.3
[M+K]+ 441.01849 195.5
[M+H-H2O]+ 385.05259 182.9
[M+HCOO]- 447.05353 204.8
[M+CH3COO]- 461.06918 219.3
[M+Na-2H]- 423.03000 190.7
[M]+ 402.05478 199.2
[M]- 402.05588 199.2
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.