CID 21890350

Refchem:580978

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

7
Patents

155.04048 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.047756 133.5
[M+Na]+ 178.029698 140.3
[M-H]- 154.033204 138.3
[M+NH4]+ 173.074303 157.0
[M+K]+ 194.003638 138.7
[M+H-H2O]+ 138.037740 128.0
[M+HCOO]- 200.038681 153.4
[M+CH3COO]- 214.054331 176.3
[M+Na-2H]- 176.015146 134.6
[M]+ 155.03993142 132.5
[M]- 155.04102858 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