CID 194753

4-(6-methylnaphthalen-2-yl)-4-oxobut-2-enoic acid

Structural Information

Molecular Formula
C15H12O3
SMILES
CC1=CC2=C(C=C1)C=C(C=C2)C(=O)C=CC(=O)O
InChI
InChI=1S/C15H12O3/c1-10-2-3-12-9-13(5-4-11(12)8-10)14(16)6-7-15(17)18/h2-9H,1H3,(H,17,18)
InChIKey
HEMRODJABLVZTQ-UHFFFAOYSA-N
Compound name
4-(6-methylnaphthalen-2-yl)-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

240.07864 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.08592 151.6
[M+Na]+ 263.06786 159.5
[M-H]- 239.07136 155.0
[M+NH4]+ 258.11246 169.6
[M+K]+ 279.04180 155.4
[M+H-H2O]+ 223.07590 145.6
[M+HCOO]- 285.07684 171.8
[M+CH3COO]- 299.09249 191.3
[M+Na-2H]- 261.05331 155.7
[M]+ 240.07809 152.3
[M]- 240.07919 152.3
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