CID 2823014

2-[(5-hex-1-yn-1-ylfuran-2-yl)carbonyl]-n-methylhydrazinecarbothioamide

Structural Information

Molecular Formula
C13H17N3O2S
SMILES
CCCCC#CC1=CC=C(O1)C(=O)NNC(=S)NC
InChI
InChI=1S/C13H17N3O2S/c1-3-4-5-6-7-10-8-9-11(18-10)12(17)15-16-13(19)14-2/h8-9H,3-5H2,1-2H3,(H,15,17)(H2,14,16,19)
InChIKey
CUKZXTKQBXLMDO-UHFFFAOYSA-N
Compound name
1-[(5-hex-1-ynylfuran-2-carbonyl)amino]-3-methylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

59
Patents

279.10416 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.11144 174.0
[M+Na]+ 302.09338 181.1
[M-H]- 278.09688 176.5
[M+NH4]+ 297.13798 188.3
[M+K]+ 318.06732 178.2
[M+H-H2O]+ 262.10142 160.5
[M+HCOO]- 324.10236 187.6
[M+CH3COO]- 338.11801 207.7
[M+Na-2H]- 300.07883 172.7
[M]+ 279.10361 170.1
[M]- 279.10471 170.1
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