CID 13249148

1,4-dibromobut-1-yne

Structural Information

Molecular Formula
C4H4Br2
SMILES
C(CBr)C#CBr
InChI
InChI=1S/C4H4Br2/c5-3-1-2-4-6/h1,3H2
InChIKey
YXNWTVSQTHQWJG-UHFFFAOYSA-N
Compound name
1,4-dibromobut-1-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

209.86798 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.87526 111.1
[M+Na]+ 232.85720 124.6
[M-H]- 208.86070 112.9
[M+NH4]+ 227.90180 131.0
[M+K]+ 248.83114 109.4
[M+H-H2O]+ 192.86524 114.4
[M+HCOO]- 254.86618 127.6
[M+CH3COO]- 268.88183 197.8
[M+Na-2H]- 230.84265 120.3
[M]+ 209.86743 137.4
[M]- 209.86853 137.4
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