CID 29030

4-phenylbutanal

Structural Information

Molecular Formula
C10H12O
SMILES
C1=CC=C(C=C1)CCCC=O
InChI
InChI=1S/C10H12O/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7,9H,4-5,8H2
InChIKey
NHFRGTVSKOPUBK-UHFFFAOYSA-N
Compound name
4-phenylbutanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6492
Patents

148.08882 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.09610 130.2
[M+Na]+ 171.07804 137.5
[M-H]- 147.08154 133.6
[M+NH4]+ 166.12264 151.5
[M+K]+ 187.05198 135.4
[M+H-H2O]+ 131.08608 124.6
[M+HCOO]- 193.08702 154.9
[M+CH3COO]- 207.10267 175.6
[M+Na-2H]- 169.06349 138.1
[M]+ 148.08827 131.3
[M]- 148.08937 131.3
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