CID 45032910

1-[(4-bromophenyl)methyl]-1h-1,2,4-triazol-3-amine

Structural Information

Molecular Formula
C9H9BrN4
SMILES
C1=CC(=CC=C1CN2C=NC(=N2)N)Br
InChI
InChI=1S/C9H9BrN4/c10-8-3-1-7(2-4-8)5-14-6-12-9(11)13-14/h1-4,6H,5H2,(H2,11,13)
InChIKey
JXKBLVJNRQHKQT-UHFFFAOYSA-N
Compound name
1-[(4-bromophenyl)methyl]-1,2,4-triazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.00105 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.00833 144.6
[M+Na]+ 274.99027 157.3
[M-H]- 250.99377 150.2
[M+NH4]+ 270.03487 163.0
[M+K]+ 290.96421 145.4
[M+H-H2O]+ 234.99831 142.3
[M+HCOO]- 296.99925 165.6
[M+CH3COO]- 311.01490 159.2
[M+Na-2H]- 272.97572 151.9
[M]+ 252.00050 162.2
[M]- 252.00160 162.2
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.