CID 24707187

5-bromo-2-(1h-1,2,4-triazol-1-yl)aniline

Structural Information

Molecular Formula
C8H7BrN4
SMILES
C1=CC(=C(C=C1Br)N)N2C=NC=N2
InChI
InChI=1S/C8H7BrN4/c9-6-1-2-8(7(10)3-6)13-5-11-4-12-13/h1-5H,10H2
InChIKey
QEQQSWQTOIUXMA-UHFFFAOYSA-N
Compound name
5-bromo-2-(1,2,4-triazol-1-yl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.98541 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.99269 140.1
[M+Na]+ 260.97463 153.3
[M-H]- 236.97813 145.9
[M+NH4]+ 256.01923 159.0
[M+K]+ 276.94857 141.6
[M+H-H2O]+ 220.98267 138.1
[M+HCOO]- 282.98361 161.5
[M+CH3COO]- 296.99926 155.1
[M+Na-2H]- 258.96008 147.9
[M]+ 237.98486 157.4
[M]- 237.98596 157.4
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.