CID 93450

Unicarb

Structural Information

Molecular Formula
C17H25N2O4
SMILES
CC1(CC2=C(O1)C(=CC=C2)OC(=O)N(C)C(=O)C[N+](C)(C)C)C
InChI
InChI=1S/C17H25N2O4/c1-17(2)10-12-8-7-9-13(15(12)23-17)22-16(21)18(3)14(20)11-19(4,5)6/h7-9H,10-11H2,1-6H3/q+1
InChIKey
SYSXOQGUMSFJRZ-UHFFFAOYSA-N
Compound name
[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]-2-oxoethyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

71
Patents

321.18143 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.18871 172.9
[M+Na]+ 344.17065 178.8
[M-H]- 320.17415 180.9
[M+NH4]+ 339.21525 191.6
[M+K]+ 360.14459 174.8
[M+H-H2O]+ 304.17869 170.4
[M+HCOO]- 366.17963 194.2
[M+CH3COO]- 380.19528 210.0
[M+Na-2H]- 342.15610 179.9
[M]+ 321.18088 177.5
[M]- 321.18198 177.5
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.