CID 82499504

5-bromo-2-methyl-1-(propan-2-yl)-1h-1,3-benzodiazole

Structural Information

Molecular Formula
C11H13BrN2
SMILES
CC1=NC2=C(N1C(C)C)C=CC(=C2)Br
InChI
InChI=1S/C11H13BrN2/c1-7(2)14-8(3)13-10-6-9(12)4-5-11(10)14/h4-7H,1-3H3
InChIKey
WQHFEZKURYIXRR-UHFFFAOYSA-N
Compound name
5-bromo-2-methyl-1-propan-2-ylbenzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.02621 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.03349 148.4
[M+Na]+ 275.01543 163.0
[M-H]- 251.01893 154.2
[M+NH4]+ 270.06003 170.4
[M+K]+ 290.98937 151.6
[M+H-H2O]+ 235.02347 148.2
[M+HCOO]- 297.02441 168.6
[M+CH3COO]- 311.04006 193.9
[M+Na-2H]- 273.00088 154.8
[M]+ 252.02566 170.1
[M]- 252.02676 170.1
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.