CID 131273102

5-bromo-1-(cyclopropylmethyl)-1h-1,2,4-triazole

Structural Information

Molecular Formula
C6H8BrN3
SMILES
C1CC1CN2C(=NC=N2)Br
InChI
InChI=1S/C6H8BrN3/c7-6-8-4-9-10(6)3-5-1-2-5/h4-5H,1-3H2
InChIKey
ILWKBKRMLLVIHX-UHFFFAOYSA-N
Compound name
5-bromo-1-(cyclopropylmethyl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

200.99016 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.99744 141.3
[M+Na]+ 223.97938 156.2
[M-H]- 199.98288 147.8
[M+NH4]+ 219.02398 157.7
[M+K]+ 239.95332 144.7
[M+H-H2O]+ 183.98742 139.5
[M+HCOO]- 245.98836 162.0
[M+CH3COO]- 260.00401 156.2
[M+Na-2H]- 221.96483 148.5
[M]+ 200.98961 161.3
[M]- 200.99071 161.3
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

patents stripe