CID 405992

Schembl12051290

Structural Information

Molecular Formula
C16H14ClN3O3S
SMILES
C1=CC(=CN=C1)C(=O)SC2=C(C=CC(=C2)Cl)C(=O)NCCC(=O)N
InChI
InChI=1S/C16H14ClN3O3S/c17-11-3-4-12(15(22)20-7-5-14(18)21)13(8-11)24-16(23)10-2-1-6-19-9-10/h1-4,6,8-9H,5,7H2,(H2,18,21)(H,20,22)
InChIKey
MJCLOIDYOOHQFR-UHFFFAOYSA-N
Compound name
S-[2-[(3-amino-3-oxopropyl)carbamoyl]-5-chlorophenyl] pyridine-3-carbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

363.04443 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.05171 180.3
[M+Na]+ 386.03365 186.5
[M-H]- 362.03715 185.1
[M+NH4]+ 381.07825 191.6
[M+K]+ 402.00759 180.5
[M+H-H2O]+ 346.04169 172.5
[M+HCOO]- 408.04263 192.6
[M+CH3COO]- 422.05828 214.8
[M+Na-2H]- 384.01910 180.0
[M]+ 363.04388 183.5
[M]- 363.04498 183.5
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.