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

16
Patents

250.01056 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.01784 146.7
[M+Na]+ 272.99978 159.9
[M-H]- 249.00328 152.0
[M+NH4]+ 268.04438 165.7
[M+K]+ 288.97372 147.1
[M+H-H2O]+ 233.00782 139.0
[M+HCOO]- 295.00876 165.2
[M+CH3COO]- 309.02441 159.7
[M+Na-2H]- 270.98523 151.2
[M]+ 250.01001 156.2
[M]- 250.01111 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