CID 6446431

1-penten-3-ol, 4,4-dimethyl-1-(4,5-methylenedioxy-2-nitrophenyl)-

Structural Information

Molecular Formula
C14H17NO5
SMILES
CC(C)(C)C(/C=C/C1=CC2=C(C=C1[N+](=O)[O-])OCO2)O
InChI
InChI=1S/C14H17NO5/c1-14(2,3)13(16)5-4-9-6-11-12(20-8-19-11)7-10(9)15(17)18/h4-7,13,16H,8H2,1-3H3/b5-4+
InChIKey
DJFKZMWDVNBWLK-SNAWJCMRSA-N
Compound name
(E)-4,4-dimethyl-1-(6-nitro-1,3-benzodioxol-5-yl)pent-1-en-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.1107 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.117976 163.6
[M+Na]+ 302.099918 169.4
[M-H]- 278.103424 168.1
[M+NH4]+ 297.144523 178.4
[M+K]+ 318.073858 165.0
[M+H-H2O]+ 262.107960 163.4
[M+HCOO]- 324.108901 181.6
[M+CH3COO]- 338.124551 190.5
[M+Na-2H]- 300.085366 170.8
[M]+ 279.11015142 164.5
[M]- 279.11124858 164.5
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.