CID 48684

Ro 2-1898

Structural Information

Molecular Formula
C21H37N2O2
SMILES
CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)OC(=O)N(C)C)C[N+](C)(C)C
InChI
InChI=1S/C21H37N2O2/c1-20(2,3)15-21(4,5)17-11-12-18(25-19(24)22(6)7)16(13-17)14-23(8,9)10/h11-13H,14-15H2,1-10H3/q+1
InChIKey
RVIUUKROOTTZRV-UHFFFAOYSA-N
Compound name
[2-(dimethylcarbamoyloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.2855 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.29278 183.7
[M+Na]+ 372.27472 188.1
[M-H]- 348.27822 190.0
[M+NH4]+ 367.31932 198.6
[M+K]+ 388.24866 182.6
[M+H-H2O]+ 332.28276 180.2
[M+HCOO]- 394.28370 202.9
[M+CH3COO]- 408.29935 221.7
[M+Na-2H]- 370.26017 189.7
[M]+ 349.28495 188.4
[M]- 349.28605 188.4
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.