CID 10640619

N'-[4-(benzothiophen-2-yl)-6-(3-furyl)pyrimidin-2-yl]ethane-1,2-diamine

Structural Information

Molecular Formula
C18H16N4OS
SMILES
C1=CC=C2C(=C1)C=C(S2)C3=NC(=NC(=C3)C4=COC=C4)NCCN
InChI
InChI=1S/C18H16N4OS/c19-6-7-20-18-21-14(13-5-8-23-11-13)10-15(22-18)17-9-12-3-1-2-4-16(12)24-17/h1-5,8-11H,6-7,19H2,(H,20,21,22)
InChIKey
MPBOBFFPSSYRGQ-UHFFFAOYSA-N
Compound name
N'-[4-(1-benzothiophen-2-yl)-6-(furan-3-yl)pyrimidin-2-yl]ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.1045 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.11178 173.7
[M+Na]+ 359.09372 184.4
[M-H]- 335.09722 183.8
[M+NH4]+ 354.13832 188.2
[M+K]+ 375.06766 179.0
[M+H-H2O]+ 319.10176 165.9
[M+HCOO]- 381.10270 194.7
[M+CH3COO]- 395.11835 185.9
[M+Na-2H]- 357.07917 176.8
[M]+ 336.10395 178.3
[M]- 336.10505 178.3
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.