CID 2835896

2-hexyl-1-cyclopentanone thiosemicarbazone

Structural Information

Molecular Formula
C12H23N3S
SMILES
CCCCCCC1CCCC1=NNC(=S)N
InChI
InChI=1S/C12H23N3S/c1-2-3-4-5-7-10-8-6-9-11(10)14-15-12(13)16/h10H,2-9H2,1H3,(H3,13,15,16)
InChIKey
OWGUSBISUVLUJF-UHFFFAOYSA-N
Compound name
[(2-hexylcyclopentylidene)amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

16
Patents

241.16127 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.168546 158.8
[M+Na]+ 264.150488 162.1
[M-H]- 240.153994 162.0
[M+NH4]+ 259.195093 178.1
[M+K]+ 280.124428 158.8
[M+H-H2O]+ 224.158530 151.4
[M+HCOO]- 286.159471 177.7
[M+CH3COO]- 300.175121 200.6
[M+Na-2H]- 262.135936 156.9
[M]+ 241.16072142 156.5
[M]- 241.16181858 156.5
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