CID 177799169

4-bromo-2-(2-methylpyrrolidin-2-yl)-1h-1,3-benzodiazole

Structural Information

Molecular Formula
C12H14BrN3
SMILES
CC1(CCCN1)C2=NC3=C(N2)C=CC=C3Br
InChI
InChI=1S/C12H14BrN3/c1-12(6-3-7-14-12)11-15-9-5-2-4-8(13)10(9)16-11/h2,4-5,14H,3,6-7H2,1H3,(H,15,16)
InChIKey
AWNWYIFDFPFNFC-UHFFFAOYSA-N
Compound name
4-bromo-2-(2-methylpyrrolidin-2-yl)-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.0371 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.044376 156.2
[M+Na]+ 302.026318 169.0
[M-H]- 278.029824 161.0
[M+NH4]+ 297.070923 177.4
[M+K]+ 318.000258 156.2
[M+H-H2O]+ 262.034360 155.8
[M+HCOO]- 324.035301 172.7
[M+CH3COO]- 338.050951 169.7
[M+Na-2H]- 300.011766 161.3
[M]+ 279.03655142 171.8
[M]- 279.03764858 171.8
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.