CID 21890350

Cyclopentanecarbonyl isothiocyanate

Structural Information

Molecular Formula
C7H9NOS
SMILES
C1CCC(C1)C(=O)N=C=S
InChI
InChI=1S/C7H9NOS/c9-7(8-5-10)6-3-1-2-4-6/h6H,1-4H2
InChIKey
SGCJFQAAAFFOMR-UHFFFAOYSA-N
Compound name
cyclopentanecarbonyl isothiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

155.04048 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.04776 133.5
[M+Na]+ 178.02970 140.3
[M-H]- 154.03320 138.3
[M+NH4]+ 173.07430 157.0
[M+K]+ 194.00364 138.7
[M+H-H2O]+ 138.03774 128.0
[M+HCOO]- 200.03868 153.4
[M+CH3COO]- 214.05433 176.3
[M+Na-2H]- 176.01515 134.6
[M]+ 155.03993 132.5
[M]- 155.04103 132.5
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