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]+ 330.09068 175.3
[M+Na]+ 352.07262 180.0
[M-H]- 328.07612 179.7
[M+NH4]+ 347.11722 186.7
[M+K]+ 368.04656 175.4
[M+H-H2O]+ 312.08066 166.2
[M+HCOO]- 374.08160 192.0
[M+CH3COO]- 388.09725 210.0
[M+Na-2H]- 350.05807 175.9
[M]+ 329.08285 175.8
[M]- 329.08395 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