CID 4052894

2-tert-butylcyclohexyl 4-nitrobenzoate

Structural Information

Molecular Formula
C17H23NO4
SMILES
CC(C)(C)C1CCCCC1OC(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C17H23NO4/c1-17(2,3)14-6-4-5-7-15(14)22-16(19)12-8-10-13(11-9-12)18(20)21/h8-11,14-15H,4-7H2,1-3H3
InChIKey
ZRBVEFMUUZWOSD-UHFFFAOYSA-N
Compound name
(2-tert-butylcyclohexyl) 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.16272 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.169996 171.7
[M+Na]+ 328.151938 174.7
[M-H]- 304.155444 177.5
[M+NH4]+ 323.196543 185.5
[M+K]+ 344.125878 168.8
[M+H-H2O]+ 288.159980 169.1
[M+HCOO]- 350.160921 190.0
[M+CH3COO]- 364.176571 198.7
[M+Na-2H]- 326.137386 175.2
[M]+ 305.16217142 168.1
[M]- 305.16326858 168.1
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.