CID 19832741

3-(bromomethyl)-4-methyl-1,2,5-oxadiazole

Structural Information

Molecular Formula

C₄H₅BrN₂O

SMILES

CC1=NON=C1CBr

InChI

InChI=1S/C4H5BrN2O/c1-3-4(2-5)7-8-6-3/h2H2,1H3

InChIKey

FLEQPQKCOOUUOW-UHFFFAOYSA-N

Compound name

3-(bromomethyl)-4-methyl-1,2,5-oxadiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 93
Patents: 175.95853 Da
Monoisotopic Mass: 0.7
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]+	176.96581	131.4
[M+Na]+	198.94775	134.6
[M+NH4]+	193.99235	135.8
[M+K]+	214.92169	136.8
[M-H]-	174.95125	131.5
[M+Na-2H]-	196.93320	133.8
[M]+	175.95798	130.6
[M]-	175.95908	130.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe