CID 3013507

Nsc726059

Structural Information

Molecular Formula
C20H22N2O6S
SMILES
COC1=C(C(=C(C=C1)C(=O)SC2=CC=CC=C2C(=O)NCCC(=O)N)OC)OC
InChI
InChI=1S/C20H22N2O6S/c1-26-14-9-8-13(17(27-2)18(14)28-3)20(25)29-15-7-5-4-6-12(15)19(24)22-11-10-16(21)23/h4-9H,10-11H2,1-3H3,(H2,21,23)(H,22,24)
InChIKey
BGXCZNLQKHEZDS-UHFFFAOYSA-N
Compound name
S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2,3,4-trimethoxybenzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
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

No patent data available for this compound.