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]+ 203.04298 137.7
[M+Na]+ 225.02492 150.5
[M-H]- 201.02842 139.2
[M+NH4]+ 220.06952 158.6
[M+K]+ 240.99886 139.5
[M+H-H2O]+ 185.03296 133.0
[M+HCOO]- 247.03390 154.1
[M+CH3COO]- 261.04955 192.1
[M+Na-2H]- 223.01037 144.4
[M]+ 202.03515 150.4
[M]- 202.03625 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