CID 11821047

1-[(e)-1-[4-(cyclohexoxy)phenyl]ethylideneamino]-2-methyl-isothiourea

Structural Information

Molecular Formula
C16H23N3OS
SMILES
C/C(=N\N=C(\N)/SC)/C1=CC=C(C=C1)OC2CCCCC2
InChI
InChI=1S/C16H23N3OS/c1-12(18-19-16(17)21-2)13-8-10-15(11-9-13)20-14-6-4-3-5-7-14/h8-11,14H,3-7H2,1-2H3,(H2,17,19)/b18-12+
InChIKey
NDRSXRAOJPEPJL-LDADJPATSA-N
Compound name
methyl N'-[(E)-1-(4-cyclohexyloxyphenyl)ethylideneamino]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.1562 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.16348 172.1
[M+Na]+ 328.14542 174.2
[M-H]- 304.14892 179.3
[M+NH4]+ 323.19002 187.1
[M+K]+ 344.11936 171.1
[M+H-H2O]+ 288.15346 163.1
[M+HCOO]- 350.15440 190.1
[M+CH3COO]- 364.17005 213.3
[M+Na-2H]- 326.13087 171.9
[M]+ 305.15565 169.3
[M]- 305.15675 169.3
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.