CID 135485992

478254-14-7

Structural Information

Molecular Formula

C₁₉H₂₀ClN₅OS

SMILES

CCN(CC)C1=CC(=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC=CC=C3Cl)O

InChI

InChI=1S/C19H20ClN5OS/c1-3-24(4-2)14-10-9-13(17(26)11-14)12-21-25-18(22-23-19(25)27)15-7-5-6-8-16(15)20/h5-12,26H,3-4H2,1-2H3,(H,23,27)/b21-12+

InChIKey

GBCQXDYDTICGJH-CIAFOILYSA-N

Compound name

3-(2-chlorophenyl)-4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 401.1077 Da
Monoisotopic Mass: 4.4
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]+	402.114976	194.6
[M+Na]+	424.096918	204.4
[M-H]-	400.100424	201.6
[M+NH4]+	419.141523	204.7
[M+K]+	440.070858	195.8
[M+H-H2O]+	384.104960	185.1
[M+HCOO]-	446.105901	207.4
[M+CH3COO]-	460.121551	204.1
[M+Na-2H]-	422.082366	193.3
[M]+	401.10715142	199.5
[M]-	401.10824858	199.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.