CID 6446431

58345-07-6

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]+ 280.11798 160.2
[M+Na]+ 302.09992 170.5
[M+NH4]+ 297.14452 166.4
[M+K]+ 318.07386 171.8
[M-H]- 278.10342 163.5
[M+Na-2H]- 300.08537 161.5
[M]+ 279.11015 162.3
[M]- 279.11125 162.3
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.