CID 6448240

84609-13-2

Structural Information

Molecular Formula
C11H8O5
SMILES
C1OC2=C(O1)C=C(C=C2)C(=O)/C=C/C(=O)O
InChI
InChI=1S/C11H8O5/c12-8(2-4-11(13)14)7-1-3-9-10(5-7)16-6-15-9/h1-5H,6H2,(H,13,14)/b4-2+
InChIKey
GQVPPABCGANXCD-DUXPYHPUSA-N
Compound name
(E)-4-(1,3-benzodioxol-5-yl)-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

220.03717 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.04445 144.1
[M+Na]+ 243.02639 151.7
[M-H]- 219.02989 148.6
[M+NH4]+ 238.07099 161.6
[M+K]+ 259.00033 151.6
[M+H-H2O]+ 203.03443 139.2
[M+HCOO]- 265.03537 163.4
[M+CH3COO]- 279.05102 183.0
[M+Na-2H]- 241.01184 149.4
[M]+ 220.03662 146.4
[M]- 220.03772 146.4
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