CID 9623185

764656-92-0

Structural Information

Molecular Formula
C23H21N3O3S
SMILES
CC1=CC(=CC=C1)NC(=S)N/N=C/C2=CC(=CC=C2)OC(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C23H21N3O3S/c1-16-5-3-7-19(13-16)25-23(30)26-24-15-17-6-4-8-21(14-17)29-22(27)18-9-11-20(28-2)12-10-18/h3-15H,1-2H3,(H2,25,26,30)/b24-15+
InChIKey
BBUDEDUHWBFFNF-BUVRLJJBSA-N
Compound name
[3-[(E)-[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.13037 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.137646 200.8
[M+Na]+ 442.119588 205.3
[M-H]- 418.123094 211.2
[M+NH4]+ 437.164193 210.5
[M+K]+ 458.093528 199.9
[M+H-H2O]+ 402.127630 189.9
[M+HCOO]- 464.128571 221.7
[M+CH3COO]- 478.144221 232.4
[M+Na-2H]- 440.105036 202.2
[M]+ 419.12982142 203.8
[M]- 419.13091858 203.8
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.