CID 129972900

1352925-81-5

Structural Information

Molecular Formula

C₅H₆BrN₃O

SMILES

CCN1C(=NC(=N1)Br)C=O

InChI

InChI=1S/C5H6BrN3O/c1-2-9-4(3-10)7-5(6)8-9/h3H,2H2,1H3

InChIKey

LTLGKPBAWLYIJQ-UHFFFAOYSA-N

Compound name

5-bromo-2-ethyl-1,2,4-triazole-3-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 202.96942 Da
Monoisotopic Mass: 1.1
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]+	203.97670	130.0
[M+Na]+	225.95864	144.6
[M-H]-	201.96214	133.4
[M+NH4]+	221.00324	151.2
[M+K]+	241.93258	134.5
[M+H-H2O]+	185.96668	129.3
[M+HCOO]-	247.96762	151.0
[M+CH3COO]-	261.98327	181.7
[M+Na-2H]-	223.94409	137.8
[M]+	202.96887	150.8
[M]-	202.96997	150.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe