CID 9693215

4-((4-methylbenzyl)oxy)benzaldehyde n-(4-methoxyphenyl)thiosemicarbazone

Structural Information

Molecular Formula
C23H23N3O2S
SMILES
CC1=CC=C(C=C1)COC2=CC=C(C=C2)/C=N/NC(=S)NC3=CC=C(C=C3)OC
InChI
InChI=1S/C23H23N3O2S/c1-17-3-5-19(6-4-17)16-28-22-11-7-18(8-12-22)15-24-26-23(29)25-20-9-13-21(27-2)14-10-20/h3-15H,16H2,1-2H3,(H2,25,26,29)/b24-15+
InChIKey
YVHZKAVSOMWRNY-BUVRLJJBSA-N
Compound name
1-(4-methoxyphenyl)-3-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.1511 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.15838 197.3
[M+Na]+ 428.14032 202.2
[M-H]- 404.14382 207.6
[M+NH4]+ 423.18492 207.9
[M+K]+ 444.11426 195.9
[M+H-H2O]+ 388.14836 186.5
[M+HCOO]- 450.14930 218.9
[M+CH3COO]- 464.16495 230.7
[M+Na-2H]- 426.12577 199.6
[M]+ 405.15055 200.3
[M]- 405.15165 200.3
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.