CID 536578

3-isothiocyanatopentane

Structural Information

Molecular Formula
C6H11NS
SMILES
CCC(CC)N=C=S
InChI
InChI=1S/C6H11NS/c1-3-6(4-2)7-5-8/h6H,3-4H2,1-2H3
InChIKey
YDRYFNXKCXDLPP-UHFFFAOYSA-N
Compound name
3-isothiocyanatopentane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

86
Patents

129.06122 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 130.06850 126.1
[M+Na]+ 152.05044 133.3
[M-H]- 128.05394 128.1
[M+NH4]+ 147.09504 149.2
[M+K]+ 168.02438 132.2
[M+H-H2O]+ 112.05848 121.0
[M+HCOO]- 174.05942 146.1
[M+CH3COO]- 188.07507 176.9
[M+Na-2H]- 150.03589 129.1
[M]+ 129.06067 128.4
[M]- 129.06177 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

literature stripe

Patent stripe

patents stripe