CID 54593881

1250511-16-0

Structural Information

Molecular Formula
C11H12BrN3
SMILES
CC(C)C1=NC(=NN1)C2=CC=C(C=C2)Br
InChI
InChI=1S/C11H12BrN3/c1-7(2)10-13-11(15-14-10)8-3-5-9(12)6-4-8/h3-7H,1-2H3,(H,13,14,15)
InChIKey
JUEXRPGIUOSZHS-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-5-propan-2-yl-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.02145 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.028726 151.1
[M+Na]+ 288.010668 163.2
[M-H]- 264.014174 155.8
[M+NH4]+ 283.055273 168.9
[M+K]+ 303.984608 151.1
[M+H-H2O]+ 248.018710 149.6
[M+HCOO]- 310.019651 168.8
[M+CH3COO]- 324.035301 164.9
[M+Na-2H]- 285.996116 156.3
[M]+ 265.02090142 168.6
[M]- 265.02199858 168.6
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.