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

824
Patents

308.10083 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.10811 185.0
[M+Na]+ 331.09005 191.3
[M-H]- 307.09355 185.9
[M+NH4]+ 326.13465 192.8
[M+K]+ 347.06399 181.9
[M+H-H2O]+ 291.09809 175.9
[M+HCOO]- 353.09903 193.5
[M+CH3COO]- 367.11468 214.0
[M+Na-2H]- 329.07550 185.1
[M]+ 308.10028 175.0
[M]- 308.10138 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