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]+ 266.02873 151.1
[M+Na]+ 288.01067 163.2
[M-H]- 264.01417 155.8
[M+NH4]+ 283.05527 168.9
[M+K]+ 303.98461 151.1
[M+H-H2O]+ 248.01871 149.6
[M+HCOO]- 310.01965 168.8
[M+CH3COO]- 324.03530 164.9
[M+Na-2H]- 285.99612 156.3
[M]+ 265.02090 168.6
[M]- 265.02200 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.