CID 458364

4-(3-bromopropyl)benzonitrile

Structural Information

Molecular Formula
C10H10BrN
SMILES
C1=CC(=CC=C1CCCBr)C#N
InChI
InChI=1S/C10H10BrN/c11-7-1-2-9-3-5-10(8-12)6-4-9/h3-6H,1-2,7H2
InChIKey
GSQHPAQTFSHMPZ-UHFFFAOYSA-N
Compound name
4-(3-bromopropyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

222.99966 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.00694 137.8
[M+Na]+ 245.98888 151.1
[M-H]- 221.99238 142.4
[M+NH4]+ 241.03348 157.7
[M+K]+ 261.96282 139.1
[M+H-H2O]+ 205.99692 131.3
[M+HCOO]- 267.99786 158.4
[M+CH3COO]- 282.01351 198.4
[M+Na-2H]- 243.97433 145.5
[M]+ 222.99911 150.3
[M]- 223.00021 150.3
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