CID 107287

Methyl 2,6-diisocyanatohexanoate

Structural Information

Molecular Formula
C9H12N2O4
SMILES
COC(=O)C(CCCCN=C=O)N=C=O
InChI
InChI=1S/C9H12N2O4/c1-15-9(14)8(11-7-13)4-2-3-5-10-6-12/h8H,2-5H2,1H3
InChIKey
AYLRODJJLADBOB-UHFFFAOYSA-N
Compound name
methyl 2,6-diisocyanatohexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3383
Patents

212.07971 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.086986 144.4
[M+Na]+ 235.068928 150.5
[M-H]- 211.072434 147.2
[M+NH4]+ 230.113533 163.6
[M+K]+ 251.042868 151.1
[M+H-H2O]+ 195.076970 137.8
[M+HCOO]- 257.077911 172.3
[M+CH3COO]- 271.093561 194.5
[M+Na-2H]- 233.054376 149.1
[M]+ 212.07916142 149.8
[M]- 212.08025858 149.8
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