CID 9622090

477731-14-9

Structural Information

Molecular Formula
C14H15ClN4S
SMILES
CCNC(=S)N/N=C/C1=C(N=C2C=C(C=CC2=C1)C)Cl
InChI
InChI=1S/C14H15ClN4S/c1-3-16-14(20)19-17-8-11-7-10-5-4-9(2)6-12(10)18-13(11)15/h4-8H,3H2,1-2H3,(H2,16,19,20)/b17-8+
InChIKey
VQTWWNJZUKBGQA-CAOOACKPSA-N
Compound name
1-[(E)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-3-ethylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.0706 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.07788 167.9
[M+Na]+ 329.05982 176.5
[M-H]- 305.06332 172.5
[M+NH4]+ 324.10442 184.4
[M+K]+ 345.03376 169.9
[M+H-H2O]+ 289.06786 160.9
[M+HCOO]- 351.06880 183.3
[M+CH3COO]- 365.08445 211.8
[M+Na-2H]- 327.04527 172.1
[M]+ 306.07005 171.8
[M]- 306.07115 171.8
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.