CID 112380

1,6,11-triisocyanatoundecane

Structural Information

Molecular Formula
C14H21N3O3
SMILES
C(CCC(CCCCCN=C=O)N=C=O)CCN=C=O
InChI
InChI=1S/C14H21N3O3/c18-11-15-9-5-1-3-7-14(17-13-20)8-4-2-6-10-16-12-19/h14H,1-10H2
InChIKey
VAGFVLBAZGSOAC-UHFFFAOYSA-N
Compound name
1,6,11-triisocyanatoundecane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5106
Patents

279.1583 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.165576 165.4
[M+Na]+ 302.147518 169.5
[M-H]- 278.151024 168.5
[M+NH4]+ 297.192123 182.3
[M+K]+ 318.121458 168.1
[M+H-H2O]+ 262.155560 157.3
[M+HCOO]- 324.156501 195.0
[M+CH3COO]- 338.172151 213.6
[M+Na-2H]- 300.132966 169.6
[M]+ 279.15775142 172.3
[M]- 279.15884858 172.3
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