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 180.6
[M+Na]+ 338.13628 183.1
[M-H]- 314.13978 182.1
[M+NH4]+ 333.18088 193.4
[M+K]+ 354.11022 180.2
[M+H-H2O]+ 298.14432 173.2
[M+HCOO]- 360.14526 193.9
[M+CH3COO]- 374.16091 208.9
[M+Na-2H]- 336.12173 188.5
[M]+ 315.14651 193.0
[M]- 315.14761 193.0
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.