CID 789076

1011426-49-5

Structural Information

Molecular Formula

C₁₃H₁₂ClN₃O₂S

SMILES

C=CCN1C(=NN=C1SCC(=O)O)C2=CC=C(C=C2)Cl

InChI

InChI=1S/C13H12ClN3O2S/c1-2-7-17-12(9-3-5-10(14)6-4-9)15-16-13(17)20-8-11(18)19/h2-6H,1,7-8H2,(H,18,19)

InChIKey

GURVRWFQRRQLHS-UHFFFAOYSA-N

Compound name

2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 309.03387 Da
Monoisotopic Mass: 2.9
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]+	310.041146	166.9
[M+Na]+	332.023088	177.4
[M-H]-	308.026594	169.3
[M+NH4]+	327.067693	180.6
[M+K]+	347.997028	170.7
[M+H-H2O]+	292.031130	159.4
[M+HCOO]-	354.032071	177.1
[M+CH3COO]-	368.047721	198.6
[M+Na-2H]-	330.008536	165.6
[M]+	309.03332142	172.2
[M]-	309.03441858	172.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.