CID 2759399

2-isocyanatooctane

Structural Information

Molecular Formula
C9H17NO
SMILES
CCCCCCC(C)N=C=O
InChI
InChI=1S/C9H17NO/c1-3-4-5-6-7-9(2)10-8-11/h9H,3-7H2,1-2H3
InChIKey
FTWPDIQXUDUDPL-UHFFFAOYSA-N
Compound name
2-isocyanatooctane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

90
Patents

155.13101 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.13829 137.1
[M+Na]+ 178.12023 146.7
[M+NH4]+ 173.16483 144.7
[M+K]+ 194.09417 140.2
[M-H]- 154.12373 137.2
[M+Na-2H]- 176.10568 140.7
[M]+ 155.13046 138.2
[M]- 155.13156 138.2
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