CID 19043559

(2-isocyanatoethyl)cyclopentane

Structural Information

Molecular Formula
C8H13NO
SMILES
C1CCC(C1)CCN=C=O
InChI
InChI=1S/C8H13NO/c10-7-9-6-5-8-3-1-2-4-8/h8H,1-6H2
InChIKey
LWTBVXMWDTZPOI-UHFFFAOYSA-N
Compound name
2-isocyanatoethylcyclopentane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

139.09972 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.106996 130.1
[M+Na]+ 162.088938 135.8
[M-H]- 138.092444 134.3
[M+NH4]+ 157.133543 153.6
[M+K]+ 178.062878 135.1
[M+H-H2O]+ 122.096980 124.2
[M+HCOO]- 184.097921 155.8
[M+CH3COO]- 198.113571 176.2
[M+Na-2H]- 160.074386 135.3
[M]+ 139.09917142 128.4
[M]- 139.10026858 128.4
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