CID 3070081

85697-02-5

Structural Information

Molecular Formula

C₇H₁₃N₅OS

SMILES

CCN1C(=NN=N1)CSCCC(=O)N

InChI

InChI=1S/C7H13N5OS/c1-2-12-7(9-10-11-12)5-14-4-3-6(8)13/h2-5H2,1H3,(H2,8,13)

InChIKey

DLILMAIALIVQNX-UHFFFAOYSA-N

Compound name

3-[(1-ethyltetrazol-5-yl)methylsulfanyl]propanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 215.08408 Da
Monoisotopic Mass: -0.8
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]+	216.09136	146.1
[M+Na]+	238.07330	155.0
[M-H]-	214.07680	144.5
[M+NH4]+	233.11790	161.5
[M+K]+	254.04724	152.3
[M+H-H2O]+	198.08134	137.8
[M+HCOO]-	260.08228	161.6
[M+CH3COO]-	274.09793	187.6
[M+Na-2H]-	236.05875	146.9
[M]+	215.08353	149.0
[M]-	215.08463	149.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe