CID 122377369

1,3-dioxoisoindolin-2-yl 1-methylcyclohexane-1-carboxylate

Structural Information

Molecular Formula
C16H17NO4
SMILES
CC1(CCCCC1)C(=O)ON2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C16H17NO4/c1-16(9-5-2-6-10-16)15(20)21-17-13(18)11-7-3-4-8-12(11)14(17)19/h3-4,7-8H,2,5-6,9-10H2,1H3
InChIKey
PHXBFYQKFSVMCN-UHFFFAOYSA-N
Compound name
(1,3-dioxoisoindol-2-yl) 1-methylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

287.11575 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.12303 164.7
[M+Na]+ 310.10497 171.6
[M-H]- 286.10847 170.6
[M+NH4]+ 305.14957 183.4
[M+K]+ 326.07891 168.6
[M+H-H2O]+ 270.11301 157.5
[M+HCOO]- 332.11395 182.2
[M+CH3COO]- 346.12960 198.7
[M+Na-2H]- 308.09042 166.2
[M]+ 287.11520 163.2
[M]- 287.11630 163.2
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.