CID 11217451

Bis(chloromethyl)-1,3,4-oxadiazole

Structural Information

Molecular Formula

C₄H₄Cl₂N₂O

SMILES

C(C1=NN=C(O1)CCl)Cl

InChI

InChI=1S/C4H4Cl2N2O/c5-1-3-7-8-4(2-6)9-3/h1-2H2

InChIKey

SLJKGFLQONTCTF-UHFFFAOYSA-N

Compound name

2,5-bis(chloromethyl)-1,3,4-oxadiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 165.97006 Da
Monoisotopic Mass: 0.6
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]+	166.97734	127.3
[M+Na]+	188.95928	138.4
[M-H]-	164.96278	128.2
[M+NH4]+	184.00388	146.9
[M+K]+	204.93322	135.9
[M+H-H2O]+	148.96732	121.5
[M+HCOO]-	210.96826	140.6
[M+CH3COO]-	224.98391	173.7
[M+Na-2H]-	186.94473	134.1
[M]+	165.96951	131.5
[M]-	165.97061	131.5

Literature stripe

literature stripe

Patent stripe

patents stripe