CID 11701254

Ec 411-280-2

Structural Information

Molecular Formula

C₁₁H₁₄N₂O₂

SMILES

C1C2CC(C1CC2CN=C=O)CN=C=O

InChI

InChI=1S/C11H14N2O2/c14-6-12-4-10-2-8-1-9(10)3-11(8)5-13-7-15/h8-11H,1-5H2

InChIKey

LEAAXJONQWQISB-UHFFFAOYSA-N

Compound name

2,5-bis(isocyanatomethyl)bicyclo[2.2.1]heptane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2807
Patents: 206.10553 Da
Monoisotopic Mass: 3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	207.11281	147.5
[M+Na]+	229.09475	154.5
[M+NH4]+	224.13935	155.3
[M+K]+	245.06869	151.7
[M-H]-	205.09825	148.2
[M+Na-2H]-	227.08020	148.4
[M]+	206.10498	148.1
[M]-	206.10608	148.1

Literature stripe

literature stripe

Patent stripe

patents stripe