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]+ 265.07068 157.4
[M+Na]+ 287.05262 162.8
[M-H]- 263.05612 160.2
[M+NH4]+ 282.09722 172.0
[M+K]+ 303.02656 163.2
[M+H-H2O]+ 247.06066 152.3
[M+HCOO]- 309.06160 172.6
[M+CH3COO]- 323.07725 191.0
[M+Na-2H]- 285.03807 158.8
[M]+ 264.06285 158.7
[M]- 264.06395 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.