CID 176520596

14445-79-5

Structural Information

Molecular Formula
C7H2ClNO4
SMILES
C(=C1C(=O)C(=C(C(=O)C1=O)Cl)O)=N
InChI
InChI=1S/C7H2ClNO4/c8-3-6(12)4(10)2(1-9)5(11)7(3)13/h9,12H
InChIKey
INGSNLZECQGIIL-UHFFFAOYSA-N
Compound name
6-chloro-5-hydroxy-3-(iminomethylidene)cyclohex-5-ene-1,2,4-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.96724 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.97452 132.0
[M+Na]+ 221.95646 143.6
[M-H]- 197.95996 135.6
[M+NH4]+ 217.00106 151.9
[M+K]+ 237.93040 139.0
[M+H-H2O]+ 181.96450 128.8
[M+HCOO]- 243.96544 151.2
[M+CH3COO]- 257.98109 181.7
[M+Na-2H]- 219.94191 135.6
[M]+ 198.96669 131.9
[M]- 198.96779 131.9
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

No patent data available for this compound.