CID 11746345

4-(2-bromophenyl)butanal

Structural Information

Molecular Formula
C10H11BrO
SMILES
C1=CC=C(C(=C1)CCCC=O)Br
InChI
InChI=1S/C10H11BrO/c11-10-7-2-1-5-9(10)6-3-4-8-12/h1-2,5,7-8H,3-4,6H2
InChIKey
KPTHBSKNZZSKGN-UHFFFAOYSA-N
Compound name
4-(2-bromophenyl)butanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

225.99933 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.006606 140.6
[M+Na]+ 248.988548 152.0
[M-H]- 224.992054 146.8
[M+NH4]+ 244.033153 162.6
[M+K]+ 264.962488 140.8
[M+H-H2O]+ 208.996590 140.9
[M+HCOO]- 270.997531 162.7
[M+CH3COO]- 285.013181 187.0
[M+Na-2H]- 246.973996 148.6
[M]+ 225.99878142 160.5
[M]- 225.99987858 160.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe