CID 10654355

3-bromo-3-methylbut-1-yne

Structural Information

Molecular Formula
C5H7Br
SMILES
CC(C)(C#C)Br
InChI
InChI=1S/C5H7Br/c1-4-5(2,3)6/h1H,2-3H3
InChIKey
AETOGZWYRRUFFS-UHFFFAOYSA-N
Compound name
3-bromo-3-methylbut-1-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

145.97311 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.980386 121.0
[M+Na]+ 168.962328 135.0
[M-H]- 144.965834 123.0
[M+NH4]+ 164.006933 143.6
[M+K]+ 184.936268 125.0
[M+H-H2O]+ 128.970370 116.9
[M+HCOO]- 190.971311 138.4
[M+CH3COO]- 204.986961 183.1
[M+Na-2H]- 166.947776 129.6
[M]+ 145.97256142 132.6
[M]- 145.97365858 132.6
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