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]+ 360.13765 184.5
[M+Na]+ 382.11959 190.7
[M-H]- 358.12309 192.6
[M+NH4]+ 377.16419 197.7
[M+K]+ 398.09353 186.7
[M+H-H2O]+ 342.12763 175.1
[M+HCOO]- 404.12857 206.5
[M+CH3COO]- 418.14422 223.4
[M+Na-2H]- 380.10504 185.9
[M]+ 359.12982 190.2
[M]- 359.13092 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.