CID 45054620

4-butoxybenzaldehyde n-(3-chlorophenyl)thiosemicarbazone

Structural Information

Molecular Formula
C18H20ClN3OS
SMILES
CCCCOC1=CC=C(C=C1)/C=N/NC(=S)NC2=CC(=CC=C2)Cl
InChI
InChI=1S/C18H20ClN3OS/c1-2-3-11-23-17-9-7-14(8-10-17)13-20-22-18(24)21-16-6-4-5-15(19)12-16/h4-10,12-13H,2-3,11H2,1H3,(H2,21,22,24)/b20-13+
InChIKey
CMGYZEBUFSUFFQ-DEDYPNTBSA-N
Compound name
1-[(E)-(4-butoxyphenyl)methylideneamino]-3-(3-chlorophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.10156 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.10884 184.5
[M+Na]+ 384.09078 190.3
[M-H]- 360.09428 191.8
[M+NH4]+ 379.13538 198.3
[M+K]+ 400.06472 183.2
[M+H-H2O]+ 344.09882 176.2
[M+HCOO]- 406.09976 201.7
[M+CH3COO]- 420.11541 220.1
[M+Na-2H]- 382.07623 186.5
[M]+ 361.10101 188.9
[M]- 361.10211 188.9
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.