CID 6861330

478254-79-4

Structural Information

Molecular Formula
C17H13ClN4O2S
SMILES
COC(=O)C1=CC=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C17H13ClN4O2S/c1-24-16(23)12-7-5-11(6-8-12)10-19-22-15(20-21-17(22)25)13-3-2-4-14(18)9-13/h2-10H,1H3,(H,21,25)/b19-10+
InChIKey
GHCHJQUPNDMORP-VXLYETTFSA-N
Compound name
methyl 4-[(E)-[3-(3-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.04477 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.05205 184.5
[M+Na]+ 395.03399 199.4
[M+NH4]+ 390.07859 190.9
[M+K]+ 411.00793 191.3
[M-H]- 371.03749 188.7
[M+Na-2H]- 393.01944 192.7
[M]+ 372.04422 188.4
[M]- 372.04532 188.4
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.