CID 9667991

477731-06-9

Structural Information

Molecular Formula
C13H13ClN4S
SMILES
CCNC(=S)N/N=C/C1=CC2=CC=CC=C2N=C1Cl
InChI
InChI=1S/C13H13ClN4S/c1-2-15-13(19)18-16-8-10-7-9-5-3-4-6-11(9)17-12(10)14/h3-8H,2H2,1H3,(H2,15,18,19)/b16-8+
InChIKey
YHBUAZKFJCSHDM-LZYBPNLTSA-N
Compound name
1-[(E)-(2-chloroquinolin-3-yl)methylideneamino]-3-ethylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.05493 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.06221 162.7
[M+Na]+ 315.04415 171.0
[M-H]- 291.04765 167.1
[M+NH4]+ 310.08875 179.5
[M+K]+ 331.01809 164.5
[M+H-H2O]+ 275.05219 155.7
[M+HCOO]- 337.05313 178.6
[M+CH3COO]- 351.06878 207.6
[M+Na-2H]- 313.02960 168.2
[M]+ 292.05438 165.9
[M]- 292.05548 165.9
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.