CID 9680781

4-(benzyloxy)benzaldehyde n-(3-methylphenyl)thiosemicarbazone

Structural Information

Molecular Formula
C22H21N3OS
SMILES
CC1=CC(=CC=C1)NC(=S)N/N=C/C2=CC=C(C=C2)OCC3=CC=CC=C3
InChI
InChI=1S/C22H21N3OS/c1-17-6-5-9-20(14-17)24-22(27)25-23-15-18-10-12-21(13-11-18)26-16-19-7-3-2-4-8-19/h2-15H,16H2,1H3,(H2,24,25,27)/b23-15+
InChIKey
MVFRPUNZQOSEAM-HZHRSRAPSA-N
Compound name
1-(3-methylphenyl)-3-[(E)-(4-phenylmethoxyphenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.14053 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.14781 188.9
[M+Na]+ 398.12975 193.8
[M-H]- 374.13325 199.2
[M+NH4]+ 393.17435 200.7
[M+K]+ 414.10369 187.0
[M+H-H2O]+ 358.13779 178.6
[M+HCOO]- 420.13873 210.8
[M+CH3COO]- 434.15438 224.4
[M+Na-2H]- 396.11520 192.4
[M]+ 375.13998 189.9
[M]- 375.14108 189.9
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.