CID 49767670

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

Structural Information

Molecular Formula
C18H24N4S
SMILES
CCCCCCCS/C(=N/N=C/C1=NC2=CC=CC=C2C=C1)/N
InChI
InChI=1S/C18H24N4S/c1-2-3-4-5-8-13-23-18(19)22-20-14-16-12-11-15-9-6-7-10-17(15)21-16/h6-7,9-12,14H,2-5,8,13H2,1H3,(H2,19,22)/b20-14+
InChIKey
XSNBBFNEIWBHJI-XSFVSMFZSA-N
Compound name
heptyl N'-[(E)-quinolin-2-ylmethylideneamino]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.17218 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.17946 177.2
[M+Na]+ 351.16140 182.1
[M-H]- 327.16490 181.2
[M+NH4]+ 346.20600 191.7
[M+K]+ 367.13534 176.6
[M+H-H2O]+ 311.16944 167.7
[M+HCOO]- 373.17038 196.8
[M+CH3COO]- 387.18603 219.6
[M+Na-2H]- 349.14685 180.9
[M]+ 328.17163 180.4
[M]- 328.17273 180.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.