CID 405982

Schembl12051283

Structural Information

Molecular Formula
C16H15N3O3S
SMILES
C1=CC(=CC(=C1)SC(=O)C2=CN=CC=C2)C(=O)NCCC(=O)N
InChI
InChI=1S/C16H15N3O3S/c17-14(20)6-8-19-15(21)11-3-1-5-13(9-11)23-16(22)12-4-2-7-18-10-12/h1-5,7,9-10H,6,8H2,(H2,17,20)(H,19,21)
InChIKey
RAQSTWITWVTJQV-UHFFFAOYSA-N
Compound name
S-[3-[(3-amino-3-oxopropyl)carbamoyl]phenyl] pyridine-3-carbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

329.0834 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.090676 175.3
[M+Na]+ 352.072618 180.0
[M-H]- 328.076124 179.7
[M+NH4]+ 347.117223 186.7
[M+K]+ 368.046558 175.4
[M+H-H2O]+ 312.080660 166.2
[M+HCOO]- 374.081601 192.0
[M+CH3COO]- 388.097251 210.0
[M+Na-2H]- 350.058066 175.9
[M]+ 329.08285142 175.8
[M]- 329.08394858 175.8
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

patents stripe