CID 48300

Ro 2-0936

Structural Information

Molecular Formula
C17H29N2O2
SMILES
CC(C)(C)C1=CC(=C(C=C1)OC(=O)N(C)C)C[N+](C)(C)C
InChI
InChI=1S/C17H29N2O2/c1-17(2,3)14-9-10-15(21-16(20)18(4)5)13(11-14)12-19(6,7)8/h9-11H,12H2,1-8H3/q+1
InChIKey
BACCBTXAMWTMPW-UHFFFAOYSA-N
Compound name
[5-tert-butyl-2-(dimethylcarbamoyloxy)phenyl]methyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.2229 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.230176 168.4
[M+Na]+ 316.212118 174.0
[M-H]- 292.215624 175.1
[M+NH4]+ 311.256723 185.4
[M+K]+ 332.186058 168.8
[M+H-H2O]+ 276.220160 164.8
[M+HCOO]- 338.221101 190.5
[M+CH3COO]- 352.236751 209.3
[M+Na-2H]- 314.197566 174.8
[M]+ 293.22235142 172.1
[M]- 293.22344858 172.1
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.