CID 11074428

2-hepten-4-yne, 1-bromo-6,6-dimethyl-

Structural Information

Molecular Formula
C9H13Br
SMILES
CC(C)(C)C#C/C=C/CBr
InChI
InChI=1S/C9H13Br/c1-9(2,3)7-5-4-6-8-10/h4,6H,8H2,1-3H3/b6-4+
InChIKey
OOLYZFSILFGXCC-GQCTYLIASA-N
Compound name
(E)-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

literature stripe

Patent stripe

patents stripe