CID 391229

Nsc690126

Structural Information

Molecular Formula
C23H22N2O5S
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)N(C2=CC=CC=C2)C(=S)OCC3=CC=CC=N3
InChI
InChI=1S/C23H22N2O5S/c1-27-19-13-16(14-20(28-2)21(19)29-3)22(26)25(18-10-5-4-6-11-18)23(31)30-15-17-9-7-8-12-24-17/h4-14H,15H2,1-3H3
InChIKey
NAKZPLTVEMNQHD-UHFFFAOYSA-N
Compound name
O-(pyridin-2-ylmethyl) N-phenyl-N-(3,4,5-trimethoxybenzoyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.12494 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.13222 204.3
[M+Na]+ 461.11416 209.4
[M-H]- 437.11766 213.7
[M+NH4]+ 456.15876 212.3
[M+K]+ 477.08810 206.4
[M+H-H2O]+ 421.12220 193.1
[M+HCOO]- 483.12314 221.3
[M+CH3COO]- 497.13879 231.1
[M+Na-2H]- 459.09961 203.9
[M]+ 438.12439 212.1
[M]- 438.12549 212.1
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.