CID 9574728

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

Structural Information

Molecular Formula
C12H17N3O2S2
SMILES
CCCCS(=O)(=O)C1=CC=C(C=C1)/C=N\NC(=S)N
InChI
InChI=1S/C12H17N3O2S2/c1-2-3-8-19(16,17)11-6-4-10(5-7-11)9-14-15-12(13)18/h4-7,9H,2-3,8H2,1H3,(H3,13,15,18)/b14-9-
InChIKey
ONDHKDSRZCFHMF-ZROIWOOFSA-N
Compound name
[(Z)-(4-butylsulfonylphenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

299.07623 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.08351 166.5
[M+Na]+ 322.06545 172.0
[M-H]- 298.06895 169.8
[M+NH4]+ 317.11005 181.4
[M+K]+ 338.03939 165.9
[M+H-H2O]+ 282.07349 158.6
[M+HCOO]- 344.07443 180.7
[M+CH3COO]- 358.09008 207.1
[M+Na-2H]- 320.05090 168.1
[M]+ 299.07568 167.5
[M]- 299.07678 167.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.