CID 3557883

2-(7,7-dimethylbicyclo(3.1.1)hept-2-en-2-yl)ethyl 4-nitrobenzoate

Structural Information

Molecular Formula
C18H21NO4
SMILES
CC1(C2CC=C(C1C2)CCOC(=O)C3=CC=C(C=C3)[N+](=O)[O-])C
InChI
InChI=1S/C18H21NO4/c1-18(2)14-6-3-12(16(18)11-14)9-10-23-17(20)13-4-7-15(8-5-13)19(21)22/h3-5,7-8,14,16H,6,9-11H2,1-2H3
InChIKey
FSPIEEQLCZPVKH-UHFFFAOYSA-N
Compound name
2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.14706 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.15434 168.3
[M+Na]+ 338.13628 175.7
[M+NH4]+ 333.18088 174.6
[M+K]+ 354.11022 171.2
[M-H]- 314.13978 167.0
[M+Na-2H]- 336.12173 167.5
[M]+ 315.14651 167.8
[M]- 315.14761 167.8
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.