CID 24853616

1003863-35-1

Structural Information

Molecular Formula

C₇H₇N₃O₂S

SMILES

C1C(OC2=CSC=C2O1)CN=[N+]=[N-]

InChI

InChI=1S/C7H7N3O2S/c8-10-9-1-5-2-11-6-3-13-4-7(6)12-5/h3-5H,1-2H2

InChIKey

LJLIOLFSNKQFRG-UHFFFAOYSA-N

Compound name

3-(azidomethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 197.0259 Da
Monoisotopic Mass: 2.3
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]+	198.03318	136.0
[M+Na]+	220.01512	143.1
[M-H]-	196.01862	144.3
[M+NH4]+	215.05972	155.9
[M+K]+	235.98906	139.0
[M+H-H2O]+	180.02316	134.4
[M+HCOO]-	242.02410	159.1
[M+CH3COO]-	256.03975	182.8
[M+Na-2H]-	218.00057	146.0
[M]+	197.02535	135.8
[M]-	197.02645	135.8

Literature stripe

literature stripe

Patent stripe

patents stripe