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]+ 342.16348 181.6
[M+Na]+ 364.14542 186.2
[M-H]- 340.14892 188.8
[M+NH4]+ 359.19002 195.3
[M+K]+ 380.11936 180.6
[M+H-H2O]+ 324.15346 172.1
[M+HCOO]- 386.15440 203.0
[M+CH3COO]- 400.17005 219.6
[M+Na-2H]- 362.13087 183.6
[M]+ 341.15565 184.1
[M]- 341.15675 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.