CID 13702294

3-bromocyclobutane-1-carbonitrile

Structural Information

Molecular Formula
C5H6BrN
SMILES
C1C(CC1Br)C#N
InChI
InChI=1S/C5H6BrN/c6-5-1-4(2-5)3-7/h4-5H,1-2H2
InChIKey
LBRODAGZBGRWHA-UHFFFAOYSA-N
Compound name
3-bromocyclobutane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

158.96835 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.97563 109.0
[M+Na]+ 181.95757 121.1
[M-H]- 157.96107 114.3
[M+NH4]+ 177.00217 125.8
[M+K]+ 197.93151 115.3
[M+H-H2O]+ 141.96561 99.7
[M+HCOO]- 203.96655 128.5
[M+CH3COO]- 217.98220 191.1
[M+Na-2H]- 179.94302 117.9
[M]+ 158.96780 126.8
[M]- 158.96890 126.8
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

No patent data available for this compound.