CID 59541072

3-bromo-5-(pyrrolidin-1-yl)benzonitrile

Structural Information

Molecular Formula
C11H11BrN2
SMILES
C1CCN(C1)C2=CC(=CC(=C2)C#N)Br
InChI
InChI=1S/C11H11BrN2/c12-10-5-9(8-13)6-11(7-10)14-3-1-2-4-14/h5-7H,1-4H2
InChIKey
ZQXHUVROIPCLPL-UHFFFAOYSA-N
Compound name
3-bromo-5-pyrrolidin-1-ylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

250.01056 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.017836 146.7
[M+Na]+ 272.999778 159.9
[M-H]- 249.003284 152.0
[M+NH4]+ 268.044383 165.7
[M+K]+ 288.973718 147.1
[M+H-H2O]+ 233.007820 139.0
[M+HCOO]- 295.008761 165.2
[M+CH3COO]- 309.024411 159.7
[M+Na-2H]- 270.985226 151.2
[M]+ 250.01001142 156.2
[M]- 250.01110858 156.2
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

patents stripe