CID 3061974

80086-97-1

Structural Information

Molecular Formula

C₇H₁₄N₄S₂

SMILES

CCSCCCSC1=NN=NN1C

InChI

InChI=1S/C7H14N4S2/c1-3-12-5-4-6-13-7-8-9-10-11(7)2/h3-6H2,1-2H3

InChIKey

DLWPGLIDDATJKN-UHFFFAOYSA-N

Compound name

5-(3-ethylsulfanylpropylsulfanyl)-1-methyltetrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 218.066 Da
Monoisotopic Mass: 1.8
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]+	219.073276	142.5
[M+Na]+	241.055218	153.1
[M-H]-	217.058724	141.3
[M+NH4]+	236.099823	159.1
[M+K]+	257.029158	149.3
[M+H-H2O]+	201.063260	135.3
[M+HCOO]-	263.064201	152.8
[M+CH3COO]-	277.079851	186.4
[M+Na-2H]-	239.040666	141.9
[M]+	218.06545142	147.8
[M]-	218.06654858	147.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe