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 163.6
[M+Na]+ 302.09992 169.4
[M-H]- 278.10342 168.1
[M+NH4]+ 297.14452 178.4
[M+K]+ 318.07386 165.0
[M+H-H2O]+ 262.10796 163.4
[M+HCOO]- 324.10890 181.6
[M+CH3COO]- 338.12455 190.5
[M+Na-2H]- 300.08537 170.8
[M]+ 279.11015 164.5
[M]- 279.11125 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.