CID 3013506

Nsc726055

Structural Information

Molecular Formula
C18H18N2O5S
SMILES
COC1=CC=CC(=C1OC)C(=O)SC2=CC=CC=C2C(=O)NCC(=O)N
InChI
InChI=1S/C18H18N2O5S/c1-24-13-8-5-7-12(16(13)25-2)18(23)26-14-9-4-3-6-11(14)17(22)20-10-15(19)21/h3-9H,10H2,1-2H3,(H2,19,21)(H,20,22)
InChIKey
IYPCSSUQHOZYFB-UHFFFAOYSA-N
Compound name
S-[2-[(2-amino-2-oxoethyl)carbamoyl]phenyl] 2,3-dimethoxybenzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

374.09363 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.10091 186.5
[M+Na]+ 397.08285 191.3
[M-H]- 373.08635 192.4
[M+NH4]+ 392.12745 197.6
[M+K]+ 413.05679 188.1
[M+H-H2O]+ 357.09089 177.6
[M+HCOO]- 419.09183 204.0
[M+CH3COO]- 433.10748 220.2
[M+Na-2H]- 395.06830 184.9
[M]+ 374.09308 190.7
[M]- 374.09418 190.7
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.