CID 3013488

Schembl12051316

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
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

literature stripe

Patent stripe

patents stripe