CID 155944005

4-bromo-5-(chloromethyl)-2-ethyl-2h-1,2,3-triazole

Structural Information

Molecular Formula
C5H7BrClN3
SMILES
CCN1N=C(C(=N1)Br)CCl
InChI
InChI=1S/C5H7BrClN3/c1-2-10-8-4(3-7)5(6)9-10/h2-3H2,1H3
InChIKey
PXDOCDBHLYETNJ-UHFFFAOYSA-N
Compound name
4-bromo-5-(chloromethyl)-2-ethyltriazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.95119 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.95847 133.7
[M+Na]+ 245.94041 148.9
[M-H]- 221.94391 136.8
[M+NH4]+ 240.98501 155.1
[M+K]+ 261.91435 137.1
[M+H-H2O]+ 205.94845 133.2
[M+HCOO]- 267.94939 149.7
[M+CH3COO]- 281.96504 184.3
[M+Na-2H]- 243.92586 141.1
[M]+ 222.95064 155.2
[M]- 222.95174 155.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.