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]+ 294.23018 168.4
[M+Na]+ 316.21212 174.0
[M-H]- 292.21562 175.1
[M+NH4]+ 311.25672 185.4
[M+K]+ 332.18606 168.8
[M+H-H2O]+ 276.22016 164.8
[M+HCOO]- 338.22110 190.5
[M+CH3COO]- 352.23675 209.3
[M+Na-2H]- 314.19757 174.8
[M]+ 293.22235 172.1
[M]- 293.22345 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.