CID 5459133

Nsc626629

Structural Information

Molecular Formula
C13H12O6
SMILES
CC(/C(=C/C1=CC2=C(C=C1)OCO2)/C(=O)O)C(=O)O
InChI
InChI=1S/C13H12O6/c1-7(12(14)15)9(13(16)17)4-8-2-3-10-11(5-8)19-6-18-10/h2-5,7H,6H2,1H3,(H,14,15)(H,16,17)/b9-4-
InChIKey
WIISKXZMFXNYTA-WTKPLQERSA-N
Compound name
(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-methylbutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.0634 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.070676 157.4
[M+Na]+ 287.052618 162.8
[M-H]- 263.056124 160.2
[M+NH4]+ 282.097223 172.0
[M+K]+ 303.026558 163.2
[M+H-H2O]+ 247.060660 152.3
[M+HCOO]- 309.061601 172.6
[M+CH3COO]- 323.077251 191.0
[M+Na-2H]- 285.038066 158.8
[M]+ 264.06285142 158.7
[M]- 264.06394858 158.7
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

No patent data available for this compound.