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]+ 306.17000 169.5
[M+Na]+ 328.15194 180.8
[M+NH4]+ 323.19654 176.6
[M+K]+ 344.12588 178.1
[M-H]- 304.15544 173.4
[M+Na-2H]- 326.13739 174.9
[M]+ 305.16217 172.0
[M]- 305.16327 172.0
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.