CID 141792

Cyclopentyl isothiocyanate

Structural Information

Molecular Formula
C6H9NS
SMILES
C1CCC(C1)N=C=S
InChI
InChI=1S/C6H9NS/c8-5-7-6-3-1-2-4-6/h6H,1-4H2
InChIKey
PJOODZCPFADLCI-UHFFFAOYSA-N
Compound name
isothiocyanatocyclopentane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

156
Patents

127.04557 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.05285 125.4
[M+Na]+ 150.03479 132.7
[M-H]- 126.03829 130.4
[M+NH4]+ 145.07939 150.2
[M+K]+ 166.00873 131.2
[M+H-H2O]+ 110.04283 120.1
[M+HCOO]- 172.04377 146.3
[M+CH3COO]- 186.05942 172.1
[M+Na-2H]- 148.02024 128.1
[M]+ 127.04502 124.1
[M]- 127.04612 124.1
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