CID 604526

7-bromo-2,2-dimethylhept-3-yne

Structural Information

Molecular Formula
C9H15Br
SMILES
CC(C)(C)C#CCCCBr
InChI
InChI=1S/C9H15Br/c1-9(2,3)7-5-4-6-8-10/h4,6,8H2,1-3H3
InChIKey
KWKDEPXNTASMDZ-UHFFFAOYSA-N
Compound name
7-bromo-2,2-dimethylhept-3-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

202.0357 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.042976 137.7
[M+Na]+ 225.024918 150.5
[M-H]- 201.028424 139.2
[M+NH4]+ 220.069523 158.6
[M+K]+ 240.998858 139.5
[M+H-H2O]+ 185.032960 133.0
[M+HCOO]- 247.033901 154.1
[M+CH3COO]- 261.049551 192.1
[M+Na-2H]- 223.010366 144.4
[M]+ 202.03515142 150.4
[M]- 202.03624858 150.4
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