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

8
Patents

158.96835 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.975626 109.0
[M+Na]+ 181.957568 121.1
[M-H]- 157.961074 114.3
[M+NH4]+ 177.002173 125.8
[M+K]+ 197.931508 115.3
[M+H-H2O]+ 141.965610 99.7
[M+HCOO]- 203.966551 128.5
[M+CH3COO]- 217.982201 191.1
[M+Na-2H]- 179.943016 117.9
[M]+ 158.96780142 126.8
[M]- 158.96889858 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

patents stripe