CID 118192357

1415030-04-4

Structural Information

Molecular Formula

C₃H₃BrClN₃

SMILES

CN1N=C(C(=N1)Br)Cl

InChI

InChI=1S/C3H3BrClN3/c1-8-6-2(4)3(5)7-8/h1H3

InChIKey

SCCGBZGKIQQSMY-UHFFFAOYSA-N

Compound name

4-bromo-5-chloro-2-methyltriazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 194.91989 Da
Monoisotopic Mass: 2.2
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]+	195.92717	124.6
[M+Na]+	217.90911	140.6
[M-H]-	193.91261	127.9
[M+NH4]+	212.95371	146.9
[M+K]+	233.88305	129.2
[M+H-H2O]+	177.91715	124.5
[M+HCOO]-	239.91809	141.2
[M+CH3COO]-	253.93374	178.7
[M+Na-2H]-	215.89456	133.0
[M]+	194.91934	145.3
[M]-	194.92044	145.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe