CID 45489594

126764-15-6

Structural Information

Molecular Formula
C9H13Br
SMILES
CC(C)(C)C#CC=CCBr
InChI
InChI=1S/C9H13Br/c1-9(2,3)7-5-4-6-8-10/h4,6H,8H2,1-3H3
InChIKey
OOLYZFSILFGXCC-UHFFFAOYSA-N
Compound name
1-bromo-6,6-dimethylhept-2-en-4-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

126
Patents

200.02007 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.02735 137.4
[M+Na]+ 223.00929 150.5
[M-H]- 199.01279 138.9
[M+NH4]+ 218.05389 158.3
[M+K]+ 238.98323 138.9
[M+H-H2O]+ 183.01733 132.8
[M+HCOO]- 245.01827 153.9
[M+CH3COO]- 259.03392 190.7
[M+Na-2H]- 220.99474 144.0
[M]+ 200.01952 149.4
[M]- 200.02062 149.4
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