CID 9991774

10-norparvulenone

Structural Information

Molecular Formula
C12H14O5
SMILES
COC1=C(C(=C2C(=O)CCC(C2=C1)O)O)CO
InChI
InChI=1S/C12H14O5/c1-17-10-4-6-8(14)2-3-9(15)11(6)12(16)7(10)5-13/h4,8,13-14,16H,2-3,5H2,1H3
InChIKey
NXSUIALRPVXVTA-UHFFFAOYSA-N
Compound name
4,8-dihydroxy-7-(hydroxymethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

238.08412 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.091396 148.6
[M+Na]+ 261.073338 157.3
[M-H]- 237.076844 149.8
[M+NH4]+ 256.117943 166.1
[M+K]+ 277.047278 154.2
[M+H-H2O]+ 221.081380 143.6
[M+HCOO]- 283.082321 165.7
[M+CH3COO]- 297.097971 187.0
[M+Na-2H]- 259.058786 152.0
[M]+ 238.08357142 148.6
[M]- 238.08466858 148.6
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