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

literature stripe

Patent stripe

patents stripe