CID 21591479

2-bromo-3-(dimethylamino)acrolein

Structural Information

Molecular Formula
C5H8BrNO
SMILES
CN(C)/C=C(/C=O)\Br
InChI
InChI=1S/C5H8BrNO/c1-7(2)3-5(6)4-8/h3-4H,1-2H3/b5-3-
InChIKey
ACBSCWFIKSDJLP-HYXAFXHYSA-N
Compound name
(Z)-2-bromo-3-(dimethylamino)prop-2-enal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
Patents

176.97893 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.98621 128.9
[M+Na]+ 199.96815 139.7
[M-H]- 175.97165 133.5
[M+NH4]+ 195.01275 152.8
[M+K]+ 215.94209 130.5
[M+H-H2O]+ 159.97619 129.0
[M+HCOO]- 221.97713 151.5
[M+CH3COO]- 235.99278 183.3
[M+Na-2H]- 197.95360 135.8
[M]+ 176.97838 147.8
[M]- 176.97948 147.8
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