CID 138987335

1-bromo-3-(pent-4-yn-1-yl)benzene

Structural Information

Molecular Formula
C11H11Br
SMILES
C#CCCCC1=CC(=CC=C1)Br
InChI
InChI=1S/C11H11Br/c1-2-3-4-6-10-7-5-8-11(12)9-10/h1,5,7-9H,3-4,6H2
InChIKey
KHJOMNAZUNWOSB-UHFFFAOYSA-N
Compound name
1-bromo-3-pent-4-ynylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.00441 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.01169 138.8
[M+Na]+ 244.99363 152.4
[M-H]- 220.99713 142.4
[M+NH4]+ 240.03823 158.6
[M+K]+ 260.96757 139.5
[M+H-H2O]+ 205.00167 133.3
[M+HCOO]- 267.00261 157.2
[M+CH3COO]- 281.01826 194.7
[M+Na-2H]- 242.97908 145.5
[M]+ 222.00386 150.8
[M]- 222.00496 150.8
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

No patent data available for this compound.