CID 9687756

3,4,5-trimethoxybenzaldehyde n-(3-methylphenyl)thiosemicarbazone

Structural Information

Molecular Formula
C18H21N3O3S
SMILES
CC1=CC(=CC=C1)NC(=S)N/N=C/C2=CC(=C(C(=C2)OC)OC)OC
InChI
InChI=1S/C18H21N3O3S/c1-12-6-5-7-14(8-12)20-18(25)21-19-11-13-9-15(22-2)17(24-4)16(10-13)23-3/h5-11H,1-4H3,(H2,20,21,25)/b19-11+
InChIKey
IUOWECZPBYDSNS-YBFXNURJSA-N
Compound name
1-(3-methylphenyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.13037 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.137646 184.5
[M+Na]+ 382.119588 190.7
[M-H]- 358.123094 192.6
[M+NH4]+ 377.164193 197.7
[M+K]+ 398.093528 186.7
[M+H-H2O]+ 342.127630 175.1
[M+HCOO]- 404.128571 206.5
[M+CH3COO]- 418.144221 223.4
[M+Na-2H]- 380.105036 185.9
[M]+ 359.12982142 190.2
[M]- 359.13091858 190.2
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.