CID 45054873

767310-62-3

Structural Information

Molecular Formula
C23H21N3O2S
SMILES
CC1=CC(=CC=C1)NC(=S)N/N=C/C2=CC=C(C=C2)OC(=O)C3=CC=CC=C3C
InChI
InChI=1S/C23H21N3O2S/c1-16-6-5-8-19(14-16)25-23(29)26-24-15-18-10-12-20(13-11-18)28-22(27)21-9-4-3-7-17(21)2/h3-15H,1-2H3,(H2,25,26,29)/b24-15+
InChIKey
UWYQOVFMPIOTLW-BUVRLJJBSA-N
Compound name
[4-[(E)-[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 2-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.13544 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.142716 197.7
[M+Na]+ 426.124658 202.6
[M-H]- 402.128164 208.1
[M+NH4]+ 421.169263 208.2
[M+K]+ 442.098598 196.4
[M+H-H2O]+ 386.132700 187.2
[M+HCOO]- 448.133641 218.4
[M+CH3COO]- 462.149291 230.2
[M+Na-2H]- 424.110106 198.9
[M]+ 403.13489142 199.4
[M]- 403.13598858 199.4
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.