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 184.8
[M+Na]+ 395.03399 195.7
[M-H]- 371.03749 192.0
[M+NH4]+ 390.07859 196.1
[M+K]+ 411.00793 187.7
[M+H-H2O]+ 355.04203 175.7
[M+HCOO]- 417.04297 197.8
[M+CH3COO]- 431.05862 195.3
[M+Na-2H]- 393.01944 184.4
[M]+ 372.04422 189.8
[M]- 372.04532 189.8
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.