CID 122240060

5-bromo-4,4-dimethylpent-1-yne

Structural Information

Molecular Formula
C7H11Br
SMILES
CC(C)(CC#C)CBr
InChI
InChI=1S/C7H11Br/c1-4-5-7(2,3)6-8/h1H,5-6H2,2-3H3
InChIKey
XNXIEFGGXNNXRJ-UHFFFAOYSA-N
Compound name
5-bromo-4,4-dimethylpent-1-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

174.00441 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.011686 129.1
[M+Na]+ 196.993628 142.4
[M-H]- 172.997134 130.8
[M+NH4]+ 192.038233 150.8
[M+K]+ 212.967568 131.9
[M+H-H2O]+ 157.001670 124.7
[M+HCOO]- 219.002611 146.0
[M+CH3COO]- 233.018261 188.2
[M+Na-2H]- 194.979076 136.7
[M]+ 174.00386142 141.3
[M]- 174.00495858 141.3
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

No patent data available for this compound.