CID 76996

Di-p-tolylethanedione

Structural Information

Molecular Formula
C16H14O2
SMILES
CC1=CC=C(C=C1)C(=O)C(=O)C2=CC=C(C=C2)C
InChI
InChI=1S/C16H14O2/c1-11-3-7-13(8-4-11)15(17)16(18)14-9-5-12(2)6-10-14/h3-10H,1-2H3
InChIKey
BCWCEHMHCDCJAD-UHFFFAOYSA-N
Compound name
1,2-bis(4-methylphenyl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

1703
Patents

238.09938 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.10666 152.2
[M+Na]+ 261.08860 159.8
[M-H]- 237.09210 159.3
[M+NH4]+ 256.13320 169.7
[M+K]+ 277.06254 156.5
[M+H-H2O]+ 221.09664 145.1
[M+HCOO]- 283.09758 174.8
[M+CH3COO]- 297.11323 194.4
[M+Na-2H]- 259.07405 155.5
[M]+ 238.09883 153.1
[M]- 238.09993 153.1
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