CID 21412

4-bromobutyronitrile

Structural Information

Molecular Formula
C4H6BrN
SMILES
C(CC#N)CBr
InChI
InChI=1S/C4H6BrN/c5-3-1-2-4-6/h1-3H2
InChIKey
CQPGDDAKTTWVDD-UHFFFAOYSA-N
Compound name
4-bromobutanenitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

4103
Patents

146.96835 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.975626 115.7
[M+Na]+ 169.957568 129.1
[M-H]- 145.961074 118.4
[M+NH4]+ 165.002173 138.3
[M+K]+ 185.931508 119.6
[M+H-H2O]+ 129.965610 110.3
[M+HCOO]- 191.966551 136.7
[M+CH3COO]- 205.982201 186.5
[M+Na-2H]- 167.943016 125.1
[M]+ 146.96780142 128.2
[M]- 146.96889858 128.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe