CID 5281916

Trans-4-(1'-hydroxynaphth-2'-yl)-2-oxobut-3-enoate

Structural Information

Molecular Formula
C14H10O4
SMILES
C1=CC=C2C(=C1)C=CC(=C2O)/C=C/C(=O)C(=O)O
InChI
InChI=1S/C14H10O4/c15-12(14(17)18)8-7-10-6-5-9-3-1-2-4-11(9)13(10)16/h1-8,16H,(H,17,18)/b8-7+
InChIKey
XAFGQLAMLVMFHU-BQYQJAHWSA-N
Compound name
(E)-4-(1-hydroxynaphthalen-2-yl)-2-oxobut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

242.0579 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.06518 150.5
[M+Na]+ 265.04712 158.3
[M-H]- 241.05062 152.6
[M+NH4]+ 260.09172 167.5
[M+K]+ 281.02106 154.2
[M+H-H2O]+ 225.05516 144.7
[M+HCOO]- 287.05610 169.7
[M+CH3COO]- 301.07175 188.0
[M+Na-2H]- 263.03257 154.7
[M]+ 242.05735 150.4
[M]- 242.05845 150.4
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