CID 45054678

3-methoxybenzaldehyde n-(3-methylphenyl)thiosemicarbazone

Structural Information

Molecular Formula
C16H17N3OS
SMILES
CC1=CC(=CC=C1)NC(=S)N/N=C/C2=CC(=CC=C2)OC
InChI
InChI=1S/C16H17N3OS/c1-12-5-3-7-14(9-12)18-16(21)19-17-11-13-6-4-8-15(10-13)20-2/h3-11H,1-2H3,(H2,18,19,21)/b17-11+
InChIKey
LYLWXHDRPFKDOH-GZTJUZNOSA-N
Compound name
1-[(E)-(3-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.10922 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.11650 169.6
[M+Na]+ 322.09844 181.2
[M+NH4]+ 317.14304 177.7
[M+K]+ 338.07238 171.4
[M-H]- 298.10194 175.8
[M+Na-2H]- 320.08389 178.3
[M]+ 299.10867 173.3
[M]- 299.10977 173.3
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.