CID 3013513

Nsc726074

Structural Information

Molecular Formula
C16H15N3O3S
SMILES
C[C@@H](C(=O)N)NC(=O)C1=CC=CC=C1SC(=O)C2=CN=CC=C2
InChI
InChI=1S/C16H15N3O3S/c1-10(14(17)20)19-15(21)12-6-2-3-7-13(12)23-16(22)11-5-4-8-18-9-11/h2-10H,1H3,(H2,17,20)(H,19,21)/t10-/m0/s1
InChIKey
CQUXUEQZDIMMIG-JTQLQIEISA-N
Compound name
S-[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] pyridine-3-carbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

329.0834 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.09068 175.5
[M+Na]+ 352.07262 179.8
[M-H]- 328.07612 179.9
[M+NH4]+ 347.11722 186.7
[M+K]+ 368.04656 175.9
[M+H-H2O]+ 312.08066 166.5
[M+HCOO]- 374.08160 191.1
[M+CH3COO]- 388.09725 210.9
[M+Na-2H]- 350.05807 175.0
[M]+ 329.08285 175.4
[M]- 329.08395 175.4
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.