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

literature stripe

Patent stripe

patents stripe