CID 49767671

2-methyl-3-[(e)-2-quinolylmethyleneamino]isothiourea

Structural Information

Molecular Formula
C12H12N4S
SMILES
CS/C(=N/N=C/C1=NC2=CC=CC=C2C=C1)/N
InChI
InChI=1S/C12H12N4S/c1-17-12(13)16-14-8-10-7-6-9-4-2-3-5-11(9)15-10/h2-8H,1H3,(H2,13,16)/b14-8+
InChIKey
FYACDFMNURPWDG-RIYZIHGNSA-N
Compound name
methyl N'-[(E)-quinolin-2-ylmethylideneamino]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

244.07826 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.08554 151.2
[M+Na]+ 267.06748 158.9
[M-H]- 243.07098 156.5
[M+NH4]+ 262.11208 169.2
[M+K]+ 283.04142 154.7
[M+H-H2O]+ 227.07552 143.0
[M+HCOO]- 289.07646 172.9
[M+CH3COO]- 303.09211 201.6
[M+Na-2H]- 265.05293 157.9
[M]+ 244.07771 152.4
[M]- 244.07881 152.4
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.