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]+ 316.154336 180.6
[M+Na]+ 338.136278 183.1
[M-H]- 314.139784 182.1
[M+NH4]+ 333.180883 193.4
[M+K]+ 354.110218 180.2
[M+H-H2O]+ 298.144320 173.2
[M+HCOO]- 360.145261 193.9
[M+CH3COO]- 374.160911 208.9
[M+Na-2H]- 336.121726 188.5
[M]+ 315.14651142 193.0
[M]- 315.14760858 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.