CID 12645066

3-bromocyclopent-1-ene-1-carbonitrile

Structural Information

Molecular Formula
C6H6BrN
SMILES
C1CC(=CC1Br)C#N
InChI
InChI=1S/C6H6BrN/c7-6-2-1-5(3-6)4-8/h3,6H,1-2H2
InChIKey
VIJFDNKQXWCYTH-UHFFFAOYSA-N
Compound name
3-bromocyclopentene-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

170.96835 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.975626 126.8
[M+Na]+ 193.957568 141.0
[M-H]- 169.961074 131.8
[M+NH4]+ 189.002173 150.0
[M+K]+ 209.931508 129.9
[M+H-H2O]+ 153.965610 120.8
[M+HCOO]- 215.966551 147.9
[M+CH3COO]- 229.982201 188.7
[M+Na-2H]- 191.943016 133.6
[M]+ 170.96780142 137.5
[M]- 170.96889858 137.5
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