CID 7842

Propargyl bromide

Structural Information

Molecular Formula
C3H3Br
SMILES
C#CCBr
InChI
InChI=1S/C3H3Br/c1-2-3-4/h1H,3H2
InChIKey
YORCIIVHUBAYBQ-UHFFFAOYSA-N
Compound name
3-bromoprop-1-yne
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

121
References

29903
Patents

117.94181 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 118.94909 108.9
[M+Na]+ 140.93103 123.3
[M-H]- 116.93453 110.8
[M+NH4]+ 135.97563 132.3
[M+K]+ 156.90497 113.4
[M+H-H2O]+ 100.93907 104.7
[M+HCOO]- 162.94001 128.2
[M+CH3COO]- 176.95566 177.8
[M+Na-2H]- 138.91648 118.4
[M]+ 117.94126 120.3
[M]- 117.94236 120.3
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