CID 459926

2,5-bis-[4-(n-allyl)amidino]phenyl-3-methylfuran dihydrochloride

Structural Information

Molecular Formula
C25H26N4O
SMILES
CC1=C(OC(=C1)C2=CC=C(C=C2)C(=NCC=C)N)C3=CC=C(C=C3)C(=NCC=C)N
InChI
InChI=1S/C25H26N4O/c1-4-14-28-24(26)20-10-6-18(7-11-20)22-16-17(3)23(30-22)19-8-12-21(13-9-19)25(27)29-15-5-2/h4-13,16H,1-2,14-15H2,3H3,(H2,26,28)(H2,27,29)
InChIKey
LDMDJPWCLBQBIT-UHFFFAOYSA-N
Compound name
4-[4-methyl-5-[4-(N'-prop-2-enylcarbamimidoyl)phenyl]furan-2-yl]-N'-prop-2-enylbenzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

398.21066 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.21794 204.7
[M+Na]+ 421.19988 209.4
[M-H]- 397.20338 216.7
[M+NH4]+ 416.24448 215.6
[M+K]+ 437.17382 204.0
[M+H-H2O]+ 381.20792 194.3
[M+HCOO]- 443.20886 231.1
[M+CH3COO]- 457.22451 238.8
[M+Na-2H]- 419.18533 202.7
[M]+ 398.21011 204.2
[M]- 398.21121 204.2
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.