CID 113247

Einecs 264-219-5

Structural Information

Molecular Formula
C14H14ClN3O4
SMILES
CC1(CC(=O)C(C(=O)C1)N=NC2=C(C=C(C=C2)Cl)[N+](=O)[O-])C
InChI
InChI=1S/C14H14ClN3O4/c1-14(2)6-11(19)13(12(20)7-14)17-16-9-4-3-8(15)5-10(9)18(21)22/h3-5,13H,6-7H2,1-2H3
InChIKey
YQEWWWGIXNSFGR-UHFFFAOYSA-N
Compound name
2-[(4-chloro-2-nitrophenyl)diazenyl]-5,5-dimethylcyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.0673 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.07458 169.5
[M+Na]+ 346.05652 177.0
[M-H]- 322.06002 178.7
[M+NH4]+ 341.10112 186.4
[M+K]+ 362.03046 170.1
[M+H-H2O]+ 306.06456 167.7
[M+HCOO]- 368.06550 191.7
[M+CH3COO]- 382.08115 209.2
[M+Na-2H]- 344.04197 174.9
[M]+ 323.06675 170.5
[M]- 323.06785 170.5
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.