CID 936630

573972-00-6

Structural Information

Molecular Formula

C₁₄H₁₈N₄O₂S

SMILES

CC1=CC=C(C=C1)C2=NN=C(N2N)SCC(=O)OC(C)C

InChI

InChI=1S/C14H18N4O2S/c1-9(2)20-12(19)8-21-14-17-16-13(18(14)15)11-6-4-10(3)5-7-11/h4-7,9H,8,15H2,1-3H3

InChIKey

ISRTUDDHBRIGNP-UHFFFAOYSA-N

Compound name

propan-2-yl 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 306.11505 Da
Monoisotopic Mass: 2.8
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]+	307.122326	170.8
[M+Na]+	329.104268	179.3
[M-H]-	305.107774	174.1
[M+NH4]+	324.148873	183.9
[M+K]+	345.078208	175.3
[M+H-H2O]+	289.112310	162.2
[M+HCOO]-	351.113251	186.1
[M+CH3COO]-	365.128901	205.8
[M+Na-2H]-	327.089716	168.7
[M]+	306.11450142	174.9
[M]-	306.11559858	174.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.