CID 11821039

2-butyl-1-[(e)-(4-ethoxyphenyl)methyleneamino]isothiourea

Structural Information

Molecular Formula
C14H21N3OS
SMILES
CCCCS/C(=N\N=C\C1=CC=C(C=C1)OCC)/N
InChI
InChI=1S/C14H21N3OS/c1-3-5-10-19-14(15)17-16-11-12-6-8-13(9-7-12)18-4-2/h6-9,11H,3-5,10H2,1-2H3,(H2,15,17)/b16-11+
InChIKey
OLCXMTHTQXJXGG-LFIBNONCSA-N
Compound name
butyl N'-[(E)-(4-ethoxyphenyl)methylideneamino]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.14053 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.14781 166.0
[M+Na]+ 302.12975 170.9
[M-H]- 278.13325 171.0
[M+NH4]+ 297.17435 182.8
[M+K]+ 318.10369 167.5
[M+H-H2O]+ 262.13779 157.4
[M+HCOO]- 324.13873 188.3
[M+CH3COO]- 338.15438 209.7
[M+Na-2H]- 300.11520 167.6
[M]+ 279.13998 169.6
[M]- 279.14108 169.6
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.