CID 90820

22637-13-4

Structural Information

Molecular Formula
C15H16N2O6
SMILES
C1C2C=CC1C(C2C(=O)OCCN=C=O)C(=O)OCCN=C=O
InChI
InChI=1S/C15H16N2O6/c18-8-16-3-5-22-14(20)12-10-1-2-11(7-10)13(12)15(21)23-6-4-17-9-19/h1-2,10-13H,3-7H2
InChIKey
VGDKSWYVLAPXJL-UHFFFAOYSA-N
Compound name
bis(2-isocyanatoethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

116
Patents

320.10083 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.10811 170.3
[M+Na]+ 343.09005 175.8
[M-H]- 319.09355 175.4
[M+NH4]+ 338.13465 189.9
[M+K]+ 359.06399 175.0
[M+H-H2O]+ 303.09809 164.3
[M+HCOO]- 365.09903 196.2
[M+CH3COO]- 379.11468 212.8
[M+Na-2H]- 341.07550 171.9
[M]+ 320.10028 177.4
[M]- 320.10138 177.4
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