CID 84936

Bis(2-isocyanatoethyl)-4-cyclohexene-1,2-dicarboxylate

Structural Information

Molecular Formula
C14H16N2O6
SMILES
C1CCC(=C(C1)C(=O)OCCC#[N+][O-])C(=O)OCCC#[N+][O-]
InChI
InChI=1S/C14H16N2O6/c17-13(21-9-3-7-15-19)11-5-1-2-6-12(11)14(18)22-10-4-8-16-20/h1-6,9-10H2
InChIKey
WXRKRFDRDWCLPW-UHFFFAOYSA-N
Compound name
bis(2-oxycyanoethyl) cyclohexene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

987
Patents

308.10083 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.108106 185.0
[M+Na]+ 331.090048 191.3
[M-H]- 307.093554 185.9
[M+NH4]+ 326.134653 192.8
[M+K]+ 347.063988 181.9
[M+H-H2O]+ 291.098090 175.9
[M+HCOO]- 353.099031 193.5
[M+CH3COO]- 367.114681 214.0
[M+Na-2H]- 329.075496 185.1
[M]+ 308.10028142 175.0
[M]- 308.10137858 175.0
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

patents stripe