CID 47035

Tl-776

Structural Information

Molecular Formula
C18H29N2O3
SMILES
CC1=C(C(=C(C=C1)C(C)C)[N+](C)(C)C)OC(=O)N2CCOCC2
InChI
InChI=1S/C18H29N2O3/c1-13(2)15-8-7-14(3)17(16(15)20(4,5)6)23-18(21)19-9-11-22-12-10-19/h7-8,13H,9-12H2,1-6H3/q+1
InChIKey
FVUSNRMIQXWAIN-UHFFFAOYSA-N
Compound name
trimethyl-[3-methyl-2-(morpholine-4-carbonyloxy)-6-propan-2-ylphenyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.2178 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.22508 177.1
[M+Na]+ 344.20702 181.3
[M-H]- 320.21052 184.1
[M+NH4]+ 339.25162 189.3
[M+K]+ 360.18096 175.6
[M+H-H2O]+ 304.21506 171.6
[M+HCOO]- 366.21600 193.0
[M+CH3COO]- 380.23165 207.7
[M+Na-2H]- 342.19247 181.1
[M]+ 321.21725 176.7
[M]- 321.21835 176.7
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.