CID 968918

3815-31-4

Structural Information

Molecular Formula
C10H9BrO
SMILES
CC(=O)/C=C/C1=CC=C(C=C1)Br
InChI
InChI=1S/C10H9BrO/c1-8(12)2-3-9-4-6-10(11)7-5-9/h2-7H,1H3/b3-2+
InChIKey
ZQNVTVOTCKZKHJ-NSCUHMNNSA-N
Compound name
(E)-4-(4-bromophenyl)but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

58
Patents

223.98367 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.99095 139.6
[M+Na]+ 246.97289 151.1
[M-H]- 222.97639 146.0
[M+NH4]+ 242.01749 161.6
[M+K]+ 262.94683 139.8
[M+H-H2O]+ 206.98093 140.1
[M+HCOO]- 268.98187 161.0
[M+CH3COO]- 282.99752 186.2
[M+Na-2H]- 244.95834 146.5
[M]+ 223.98312 158.2
[M]- 223.98422 158.2
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