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 168.7
[M+Na]+ 322.09844 174.7
[M-H]- 298.10194 176.6
[M+NH4]+ 317.14304 184.1
[M+K]+ 338.07238 169.7
[M+H-H2O]+ 282.10648 159.9
[M+HCOO]- 344.10742 191.1
[M+CH3COO]- 358.12307 210.6
[M+Na-2H]- 320.08389 172.2
[M]+ 299.10867 170.2
[M]- 299.10977 170.2
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.