CID 63656880

1-(4-methylphenyl)pent-4-yn-1-one

Structural Information

Molecular Formula
C12H12O
SMILES
CC1=CC=C(C=C1)C(=O)CCC#C
InChI
InChI=1S/C12H12O/c1-3-4-5-12(13)11-8-6-10(2)7-9-11/h1,6-9H,4-5H2,2H3
InChIKey
VNDBXKNCOLJGKH-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)pent-4-yn-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

172.08882 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.09610 138.6
[M+Na]+ 195.07804 148.7
[M-H]- 171.08154 140.9
[M+NH4]+ 190.12264 156.9
[M+K]+ 211.05198 144.3
[M+H-H2O]+ 155.08608 127.2
[M+HCOO]- 217.08702 156.1
[M+CH3COO]- 231.10267 190.0
[M+Na-2H]- 193.06349 142.6
[M]+ 172.08827 134.1
[M]- 172.08937 134.1
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