CID 44151133

2-dodecyl-1,3-phenylene diisocyanate

Structural Information

Molecular Formula
C20H28N2O2
SMILES
CCCCCCCCCCCCC1=C(C=CC=C1N=C=O)N=C=O
InChI
InChI=1S/C20H28N2O2/c1-2-3-4-5-6-7-8-9-10-11-13-18-19(21-16-23)14-12-15-20(18)22-17-24/h12,14-15H,2-11,13H2,1H3
InChIKey
HOFCVMOJMJPJEW-UHFFFAOYSA-N
Compound name
2-dodecyl-1,3-diisocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

100
Patents

328.2151 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.222376 181.8
[M+Na]+ 351.204318 186.7
[M-H]- 327.207824 186.8
[M+NH4]+ 346.248923 196.9
[M+K]+ 367.178258 182.4
[M+H-H2O]+ 311.212360 173.0
[M+HCOO]- 373.213301 209.0
[M+CH3COO]- 387.228951 221.2
[M+Na-2H]- 349.189766 184.4
[M]+ 328.21455142 188.7
[M]- 328.21564858 188.7
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