CID 476829

Chembl170798

Structural Information

Molecular Formula
C15H15BrClN3S
SMILES
CSC(=NCCC1=CC=CC=C1Cl)NC2=NC=C(C=C2)Br
InChI
InChI=1S/C15H15BrClN3S/c1-21-15(20-14-7-6-12(16)10-19-14)18-9-8-11-4-2-3-5-13(11)17/h2-7,10H,8-9H2,1H3,(H,18,19,20)
InChIKey
IXROSZCGCHGTIA-UHFFFAOYSA-N
Compound name
methyl N-(5-bromopyridin-2-yl)-N'-[2-(2-chlorophenyl)ethyl]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

382.98587 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.99315 167.8
[M+Na]+ 405.97509 179.1
[M-H]- 381.97859 176.8
[M+NH4]+ 401.01969 184.1
[M+K]+ 421.94903 163.9
[M+H-H2O]+ 365.98313 166.0
[M+HCOO]- 427.98407 181.5
[M+CH3COO]- 441.99972 215.6
[M+Na-2H]- 403.96054 172.9
[M]+ 382.98532 190.1
[M]- 382.98642 190.1
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.