CID 137935288

1-[(5-aminoquinolin-8-yl)sulfanyl]-n,n-dimethylformamide

Structural Information

Molecular Formula
C12H13N3OS
SMILES
CN(C)C(=O)SC1=C2C(=C(C=C1)N)C=CC=N2
InChI
InChI=1S/C12H13N3OS/c1-15(2)12(16)17-10-6-5-9(13)8-4-3-7-14-11(8)10/h3-7H,13H2,1-2H3
InChIKey
YHPWQMXPUIILLK-UHFFFAOYSA-N
Compound name
S-(5-aminoquinolin-8-yl) N,N-dimethylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.07793 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.08521 153.0
[M+Na]+ 270.06715 161.1
[M-H]- 246.07065 157.4
[M+NH4]+ 265.11175 170.7
[M+K]+ 286.04109 157.9
[M+H-H2O]+ 230.07519 145.6
[M+HCOO]- 292.07613 171.1
[M+CH3COO]- 306.09178 199.8
[M+Na-2H]- 268.05260 156.9
[M]+ 247.07738 155.1
[M]- 247.07848 155.1
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.