CID 6285035

49678-04-8

Structural Information

Molecular Formula
C9H7BrO
SMILES
C1=CC(=CC=C1/C=C/C=O)Br
InChI
InChI=1S/C9H7BrO/c10-9-5-3-8(4-6-9)2-1-7-11/h1-7H/b2-1+
InChIKey
XYRAWLRFGKLUMW-OWOJBTEDSA-N
Compound name
(E)-3-(4-bromophenyl)prop-2-enal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

250
Patents

209.96803 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.975306 134.4
[M+Na]+ 232.957248 146.6
[M-H]- 208.960754 140.9
[M+NH4]+ 228.001853 157.0
[M+K]+ 248.931188 135.1
[M+H-H2O]+ 192.965290 135.0
[M+HCOO]- 254.966231 157.1
[M+CH3COO]- 268.981881 182.7
[M+Na-2H]- 230.942696 143.0
[M]+ 209.96748142 153.2
[M]- 209.96857858 153.2
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