CID 9574720

[(z)-(4-hexylsulfonylphenyl)methyleneamino]thiourea

Structural Information

Molecular Formula
C14H21N3O2S2
SMILES
CCCCCCS(=O)(=O)C1=CC=C(C=C1)/C=N\NC(=S)N
InChI
InChI=1S/C14H21N3O2S2/c1-2-3-4-5-10-21(18,19)13-8-6-12(7-9-13)11-16-17-14(15)20/h6-9,11H,2-5,10H2,1H3,(H3,15,17,20)/b16-11-
InChIKey
YDKMONJNYRCCEN-WJDWOHSUSA-N
Compound name
[(Z)-(4-hexylsulfonylphenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

327.1075 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.11478 174.7
[M+Na]+ 350.09672 179.2
[M-H]- 326.10022 177.5
[M+NH4]+ 345.14132 188.4
[M+K]+ 366.07066 172.7
[M+H-H2O]+ 310.10476 166.4
[M+HCOO]- 372.10570 188.2
[M+CH3COO]- 386.12135 213.0
[M+Na-2H]- 348.08217 175.4
[M]+ 327.10695 176.3
[M]- 327.10805 176.3
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

No patent data available for this compound.