CID 12614299

2-ethylhexyl isocyanate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

974
Patents

155.13101 Da
Monoisotopic Mass

4.1
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

literature stripe

Patent stripe

patents stripe