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

95
Patents

155.13101 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.138286 136.8
[M+Na]+ 178.120228 142.8
[M-H]- 154.123734 138.1
[M+NH4]+ 173.164833 158.4
[M+K]+ 194.094168 142.4
[M+H-H2O]+ 138.128270 131.4
[M+HCOO]- 200.129211 161.8
[M+CH3COO]- 214.144861 184.1
[M+Na-2H]- 176.105676 141.8
[M]+ 155.13046142 139.7
[M]- 155.13155858 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