CID 406002

Nsc723854

Structural Information

Molecular Formula
C20H22N2O6S
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)SC2=CC=CC=C2C(=O)NCCC(=O)N
InChI
InChI=1S/C20H22N2O6S/c1-26-14-10-12(11-15(27-2)18(14)28-3)20(25)29-16-7-5-4-6-13(16)19(24)22-9-8-17(21)23/h4-7,10-11H,8-9H2,1-3H3,(H2,21,23)(H,22,24)
InChIKey
YTZSUMRZZYVCFU-UHFFFAOYSA-N
Compound name
S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 3,4,5-trimethoxybenzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

418.11984 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.12712 197.7
[M+Na]+ 441.10906 202.0
[M-H]- 417.11256 203.5
[M+NH4]+ 436.15366 207.0
[M+K]+ 457.08300 199.3
[M+H-H2O]+ 401.11710 188.3
[M+HCOO]- 463.11804 214.6
[M+CH3COO]- 477.13369 229.7
[M+Na-2H]- 439.09451 194.8
[M]+ 418.11929 204.4
[M]- 418.12039 204.4
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