CID 12863492

Undecane-1,11-diyl diisocyanate

Structural Information

Molecular Formula
C13H22N2O2
SMILES
C(CCCCCN=C=O)CCCCCN=C=O
InChI
InChI=1S/C13H22N2O2/c16-12-14-10-8-6-4-2-1-3-5-7-9-11-15-13-17/h1-11H2
InChIKey
IYJMQRLCWBFHJL-UHFFFAOYSA-N
Compound name
1,11-diisocyanatoundecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1390
Patents

238.16812 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.175396 157.2
[M+Na]+ 261.157338 161.9
[M-H]- 237.160844 159.0
[M+NH4]+ 256.201943 175.7
[M+K]+ 277.131278 160.1
[M+H-H2O]+ 221.165380 150.0
[M+HCOO]- 283.166321 185.1
[M+CH3COO]- 297.181971 202.6
[M+Na-2H]- 259.142786 162.2
[M]+ 238.16757142 163.4
[M]- 238.16866858 163.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe