CID 9637388

578746-67-5

Structural Information

Molecular Formula

C₁₇H₁₃FN₄O₂S

SMILES

COC(=O)C1=CC=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC=C(C=C3)F

InChI

InChI=1S/C17H13FN4O2S/c1-24-16(23)13-4-2-11(3-5-13)10-19-22-15(20-21-17(22)25)12-6-8-14(18)9-7-12/h2-10H,1H3,(H,21,25)/b19-10+

InChIKey

UTINKGMTKURPKM-VXLYETTFSA-N

Compound name

methyl 4-[(E)-[3-(4-fluorophenyl)-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: 356.0743 Da
Monoisotopic Mass: 3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	357.081576	180.8
[M+Na]+	379.063518	191.2
[M-H]-	355.067024	186.7
[M+NH4]+	374.108123	191.8
[M+K]+	395.037458	183.9
[M+H-H2O]+	339.071560	170.3
[M+HCOO]-	401.072501	197.4
[M+CH3COO]-	415.088151	191.2
[M+Na-2H]-	377.048966	180.3
[M]+	356.07375142	182.9
[M]-	356.07484858	182.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.