CID 204984

Brn 1405395

Structural Information

Molecular Formula
C22H30N2O4
SMILES
CC1(C2CCC1(C(C2CN3CCCC3)OC(=O)C4=CC=C(C=C4)[N+](=O)[O-])C)C
InChI
InChI=1S/C22H30N2O4/c1-21(2)18-10-11-22(21,3)19(17(18)14-23-12-4-5-13-23)28-20(25)15-6-8-16(9-7-15)24(26)27/h6-9,17-19H,4-5,10-14H2,1-3H3
InChIKey
KYQHATFNXQXRPC-UHFFFAOYSA-N
Compound name
[1,7,7-trimethyl-3-(pyrrolidin-1-ylmethyl)-2-bicyclo[2.2.1]heptanyl] 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.22055 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.22783 196.0
[M+Na]+ 409.20977 199.6
[M-H]- 385.21327 203.6
[M+NH4]+ 404.25437 215.5
[M+K]+ 425.18371 192.1
[M+H-H2O]+ 369.21781 194.6
[M+HCOO]- 431.21875 212.7
[M+CH3COO]- 445.23440 213.7
[M+Na-2H]- 407.19522 194.6
[M]+ 386.22000 193.9
[M]- 386.22110 193.9
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.