CID 406004

Nsc723856

Structural Information

Molecular Formula
C19H20N2O5S
SMILES
COC1=CC(=CC(=C1)C(=O)SC2=CC=CC=C2C(=O)NCCC(=O)N)OC
InChI
InChI=1S/C19H20N2O5S/c1-25-13-9-12(10-14(11-13)26-2)19(24)27-16-6-4-3-5-15(16)18(23)21-8-7-17(20)22/h3-6,9-11H,7-8H2,1-2H3,(H2,20,22)(H,21,23)
InChIKey
JBSYIZSUNWUXPV-UHFFFAOYSA-N
Compound name
S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 3,5-dimethoxybenzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

388.10928 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.11656 190.8
[M+Na]+ 411.09850 195.2
[M-H]- 387.10200 196.5
[M+NH4]+ 406.14310 201.3
[M+K]+ 427.07244 191.8
[M+H-H2O]+ 371.10654 181.7
[M+HCOO]- 433.10748 208.0
[M+CH3COO]- 447.12313 223.2
[M+Na-2H]- 409.08395 188.8
[M]+ 388.10873 195.4
[M]- 388.10983 195.4
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.