CID 3013515

Nsc726065

Structural Information

Molecular Formula
C15H13N3O3S
SMILES
C1=CC=C(C(=C1)C(=O)NCC(=O)N)SC(=O)C2=CC=NC=C2
InChI
InChI=1S/C15H13N3O3S/c16-13(19)9-18-14(20)11-3-1-2-4-12(11)22-15(21)10-5-7-17-8-6-10/h1-8H,9H2,(H2,16,19)(H,18,20)
InChIKey
OPNYLNZJLRXHHY-UHFFFAOYSA-N
Compound name
S-[2-[(2-amino-2-oxoethyl)carbamoyl]phenyl] pyridine-4-carbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

315.06775 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.07503 171.0
[M+Na]+ 338.05697 176.2
[M-H]- 314.06047 175.6
[M+NH4]+ 333.10157 183.0
[M+K]+ 354.03091 171.8
[M+H-H2O]+ 298.06501 162.1
[M+HCOO]- 360.06595 188.1
[M+CH3COO]- 374.08160 207.0
[M+Na-2H]- 336.04242 172.1
[M]+ 315.06720 171.2
[M]- 315.06830 171.2
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.