CID 56842262

O-butyl s-(1-phenyl-1h-tetrazol-5-yl) thiocarbonate

Structural Information

Molecular Formula

C₁₂H₁₄N₄O₂S

SMILES

CCCCOC(=O)SC1=NN=NN1C2=CC=CC=C2

InChI

InChI=1S/C12H14N4O2S/c1-2-3-9-18-12(17)19-11-13-14-15-16(11)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3

InChIKey

ZFQUQWYGBQONND-UHFFFAOYSA-N

Compound name

butyl (1-phenyltetrazol-5-yl)sulfanylformate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 278.08374 Da
Monoisotopic Mass: 3.5
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]+	279.091016	161.7
[M+Na]+	301.072958	170.8
[M-H]-	277.076464	163.7
[M+NH4]+	296.117563	174.9
[M+K]+	317.046898	167.1
[M+H-H2O]+	261.081000	152.5
[M+HCOO]-	323.081941	177.1
[M+CH3COO]-	337.097591	194.5
[M+Na-2H]-	299.058406	163.0
[M]+	278.08319142	166.9
[M]-	278.08428858	166.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.