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 171.7
[M+Na]+ 328.15194 174.7
[M-H]- 304.15544 177.5
[M+NH4]+ 323.19654 185.5
[M+K]+ 344.12588 168.8
[M+H-H2O]+ 288.15998 169.1
[M+HCOO]- 350.16092 190.0
[M+CH3COO]- 364.17657 198.7
[M+Na-2H]- 326.13739 175.2
[M]+ 305.16217 168.1
[M]- 305.16327 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.