CID 71437252

Dehydrocyanaropicrin

Structural Information

Molecular Formula
C19H20O6
SMILES
C=C1CC(C2C(C3C1CC(=O)C3=C)OC(=O)C2=C)OC(=O)C(=C)CO
InChI
InChI=1S/C19H20O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12,14-17,20H,1-7H2
InChIKey
MSTZNVVCBOEAGA-UHFFFAOYSA-N
Compound name
(3,6,9-trimethylidene-2,8-dioxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-(hydroxymethyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

30
Patents

344.12598 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.13326 175.8
[M+Na]+ 367.11520 181.4
[M-H]- 343.11870 181.6
[M+NH4]+ 362.15980 191.9
[M+K]+ 383.08914 180.6
[M+H-H2O]+ 327.12324 173.9
[M+HCOO]- 389.12418 188.2
[M+CH3COO]- 403.13983 213.5
[M+Na-2H]- 365.10065 170.1
[M]+ 344.12543 172.0
[M]- 344.12653 172.0
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.