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

3
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

literature stripe

Patent stripe

patents stripe