CID 3039834

Carbonimidothioic acid, 3-pyridinyl-, s-((4-bromophenyl)methyl) o-butyl ester

Structural Information

Molecular Formula
C17H19BrN2OS
SMILES
CCCCC1=C(C=CC=N1)NC(=O)SCC2=CC=C(C=C2)Br
InChI
InChI=1S/C17H19BrN2OS/c1-2-3-5-15-16(6-4-11-19-15)20-17(21)22-12-13-7-9-14(18)10-8-13/h4,6-11H,2-3,5,12H2,1H3,(H,20,21)
InChIKey
UMEADEMSHXYHTC-UHFFFAOYSA-N
Compound name
S-[(4-bromophenyl)methyl] N-(2-butylpyridin-3-yl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.04016 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.04744 171.3
[M+Na]+ 401.02938 181.0
[M-H]- 377.03288 178.8
[M+NH4]+ 396.07398 186.4
[M+K]+ 417.00332 167.0
[M+H-H2O]+ 361.03742 169.1
[M+HCOO]- 423.03836 186.6
[M+CH3COO]- 437.05401 213.3
[M+Na-2H]- 399.01483 174.8
[M]+ 378.03961 192.6
[M]- 378.04071 192.6
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.