CID 79413

1,4-diphenyl-1-butanone

Structural Information

Molecular Formula
C16H16O
SMILES
C1=CC=C(C=C1)CCCC(=O)C2=CC=CC=C2
InChI
InChI=1S/C16H16O/c17-16(15-11-5-2-6-12-15)13-7-10-14-8-3-1-4-9-14/h1-6,8-9,11-12H,7,10,13H2
InChIKey
GBUMEGLMTNAXOM-UHFFFAOYSA-N
Compound name
1,4-diphenylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

202
Patents

224.12012 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.12740 151.6
[M+Na]+ 247.10934 157.4
[M-H]- 223.11284 157.7
[M+NH4]+ 242.15394 169.2
[M+K]+ 263.08328 153.4
[M+H-H2O]+ 207.11738 144.0
[M+HCOO]- 269.11832 174.8
[M+CH3COO]- 283.13397 190.2
[M+Na-2H]- 245.09479 157.4
[M]+ 224.11957 151.4
[M]- 224.12067 151.4
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