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

2
Patents

200.99016 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.997436 141.3
[M+Na]+ 223.979378 156.2
[M-H]- 199.982884 147.8
[M+NH4]+ 219.023983 157.7
[M+K]+ 239.953318 144.7
[M+H-H2O]+ 183.987420 139.5
[M+HCOO]- 245.988361 162.0
[M+CH3COO]- 260.004011 156.2
[M+Na-2H]- 221.964826 148.5
[M]+ 200.98961142 161.3
[M]- 200.99070858 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