CID 3013490

Schembl12051315

Structural Information

Molecular Formula
C17H17N3O4S
SMILES
COC1=CC=CC(=C1SC(=O)C2=CN=CC=C2)C(=O)NCCC(=O)N
InChI
InChI=1S/C17H17N3O4S/c1-24-13-6-2-5-12(16(22)20-9-7-14(18)21)15(13)25-17(23)11-4-3-8-19-10-11/h2-6,8,10H,7,9H2,1H3,(H2,18,21)(H,20,22)
InChIKey
QBVHFUOXUDQNMK-UHFFFAOYSA-N
Compound name
S-[2-[(3-amino-3-oxopropyl)carbamoyl]-6-methoxyphenyl] pyridine-3-carbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

359.09396 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.10124 182.7
[M+Na]+ 382.08318 187.5
[M-H]- 358.08668 187.2
[M+NH4]+ 377.12778 192.9
[M+K]+ 398.05712 183.4
[M+H-H2O]+ 342.09122 173.3
[M+HCOO]- 404.09216 199.2
[M+CH3COO]- 418.10781 216.4
[M+Na-2H]- 380.06863 182.3
[M]+ 359.09341 185.3
[M]- 359.09451 185.3
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.