CID 45054510

4-butoxybenzaldehyde n-(3-methylphenyl)thiosemicarbazone

Structural Information

Molecular Formula
C19H23N3OS
SMILES
CCCCOC1=CC=C(C=C1)/C=N/NC(=S)NC2=CC=CC(=C2)C
InChI
InChI=1S/C19H23N3OS/c1-3-4-12-23-18-10-8-16(9-11-18)14-20-22-19(24)21-17-7-5-6-15(2)13-17/h5-11,13-14H,3-4,12H2,1-2H3,(H2,21,22,24)/b20-14+
InChIKey
FBWCDJDQWBYOLK-XSFVSMFZSA-N
Compound name
1-[(E)-(4-butoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.1562 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.163476 181.6
[M+Na]+ 364.145418 186.2
[M-H]- 340.148924 188.8
[M+NH4]+ 359.190023 195.3
[M+K]+ 380.119358 180.6
[M+H-H2O]+ 324.153460 172.1
[M+HCOO]- 386.154401 203.0
[M+CH3COO]- 400.170051 219.6
[M+Na-2H]- 362.130866 183.6
[M]+ 341.15565142 184.1
[M]- 341.15674858 184.1
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.