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

99
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 136.8
[M+Na]+ 178.12023 142.8
[M-H]- 154.12373 138.1
[M+NH4]+ 173.16483 158.4
[M+K]+ 194.09417 142.4
[M+H-H2O]+ 138.12827 131.4
[M+HCOO]- 200.12921 161.8
[M+CH3COO]- 214.14486 184.1
[M+Na-2H]- 176.10568 141.8
[M]+ 155.13046 139.7
[M]- 155.13156 139.7
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