CID 85399

1-bromo-2-pentyne

Structural Information

Molecular Formula
C5H7Br
SMILES
CCC#CCBr
InChI
InChI=1S/C5H7Br/c1-2-3-4-5-6/h2,5H2,1H3
InChIKey
VDHGRVFJBGRHMD-UHFFFAOYSA-N
Compound name
1-bromopent-2-yne
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

645
Patents

145.97311 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.980386 117.5
[M+Na]+ 168.962328 131.3
[M-H]- 144.965834 119.2
[M+NH4]+ 164.006933 140.1
[M+K]+ 184.936268 121.0
[M+H-H2O]+ 128.970370 113.0
[M+HCOO]- 190.971311 136.3
[M+CH3COO]- 204.986961 181.8
[M+Na-2H]- 166.947776 126.0
[M]+ 145.97256142 129.4
[M]- 145.97365858 129.4
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