CID 6446417

4,4-dimethyl-1-(6-nitro-1,3-benzodioxol-5-yl)-1-penten-3-one

Structural Information

Molecular Formula
C14H15NO5
SMILES
CC(C)(C)C(=O)/C=C/C1=CC2=C(C=C1[N+](=O)[O-])OCO2
InChI
InChI=1S/C14H15NO5/c1-14(2,3)13(16)5-4-9-6-11-12(20-8-19-11)7-10(9)15(17)18/h4-7H,8H2,1-3H3/b5-4+
InChIKey
ATJMCIYTEZOAPJ-SNAWJCMRSA-N
Compound name
(E)-4,4-dimethyl-1-(6-nitro-1,3-benzodioxol-5-yl)pent-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.09503 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.10231 162.5
[M+Na]+ 300.08425 169.1
[M-H]- 276.08775 168.4
[M+NH4]+ 295.12885 178.1
[M+K]+ 316.05819 165.0
[M+H-H2O]+ 260.09229 162.2
[M+HCOO]- 322.09323 182.2
[M+CH3COO]- 336.10888 192.2
[M+Na-2H]- 298.06970 170.2
[M]+ 277.09448 164.6
[M]- 277.09558 164.6
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.