CID 255291

Mellitic trianhydride

Structural Information

Molecular Formula
C12O9
SMILES
C12=C(C3=C(C4=C1C(=O)OC4=O)C(=O)OC3=O)C(=O)OC2=O
InChI
InChI=1S/C12O9/c13-7-1-2(8(14)19-7)4-6(12(18)21-11(4)17)5-3(1)9(15)20-10(5)16
InChIKey
NNYHMCFMPHPHOQ-UHFFFAOYSA-N
Compound name
4,9,14-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),7(11)-triene-3,5,8,10,13,15-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2045
Patents

287.95422 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.96150 144.2
[M+Na]+ 310.94344 163.8
[M-H]- 286.94694 157.5
[M+NH4]+ 305.98804 165.4
[M+K]+ 326.91738 164.5
[M+H-H2O]+ 270.95148 144.0
[M+HCOO]- 332.95242 172.8
[M+CH3COO]- 346.96807 163.1
[M+Na-2H]- 308.92889 152.3
[M]+ 287.95367 161.9
[M]- 287.95477 161.9
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

patents stripe