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

2
Patents

139.09972 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.10700 130.1
[M+Na]+ 162.08894 135.8
[M-H]- 138.09244 134.3
[M+NH4]+ 157.13354 153.6
[M+K]+ 178.06288 135.1
[M+H-H2O]+ 122.09698 124.2
[M+HCOO]- 184.09792 155.8
[M+CH3COO]- 198.11357 176.2
[M+Na-2H]- 160.07439 135.3
[M]+ 139.09917 128.4
[M]- 139.10027 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