CID 26969

2-bromoacrolein

Structural Information

Molecular Formula
C3H3BrO
SMILES
C=C(C=O)Br
InChI
InChI=1S/C3H3BrO/c1-3(4)2-5/h2H,1H2
InChIKey
MDSPECLCFVWIGQ-UHFFFAOYSA-N
Compound name
2-bromoprop-2-enal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

22
References

1344
Patents

133.93674 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 134.94402 115.5
[M+Na]+ 156.92596 127.8
[M-H]- 132.92946 119.2
[M+NH4]+ 151.97056 140.8
[M+K]+ 172.89990 118.3
[M+H-H2O]+ 116.93400 117.2
[M+HCOO]- 178.93494 137.5
[M+CH3COO]- 192.95059 170.6
[M+Na-2H]- 154.91141 124.3
[M]+ 133.93619 133.5
[M]- 133.93729 133.5
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