CID 56847

U-1804

Structural Information

Molecular Formula
C21H29NO3
SMILES
CC1CCCN1CCCOC(=O)C2=CC=C(C=C2)OC3CCCC=C3
InChI
InChI=1S/C21H29NO3/c1-17-7-5-14-22(17)15-6-16-24-21(23)18-10-12-20(13-11-18)25-19-8-3-2-4-9-19/h3,8,10-13,17,19H,2,4-7,9,14-16H2,1H3
InChIKey
RJLFAHVSQRMLJK-UHFFFAOYSA-N
Compound name
3-(2-methylpyrrolidin-1-yl)propyl 4-cyclohex-2-en-1-yloxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.21475 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.22203 185.5
[M+Na]+ 366.20397 187.6
[M-H]- 342.20747 192.1
[M+NH4]+ 361.24857 198.3
[M+K]+ 382.17791 183.9
[M+H-H2O]+ 326.21201 175.7
[M+HCOO]- 388.21295 202.3
[M+CH3COO]- 402.22860 210.4
[M+Na-2H]- 364.18942 182.9
[M]+ 343.21420 183.4
[M]- 343.21530 183.4
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.