CID 3007955

N-isopropyl-2-[5-(4-oxochromen-2-yl)-2-thienyl]-1h-benzimidazole-5-carboxamidine

Structural Information

Molecular Formula
C24H20N4O2S
SMILES
CC(C)N=C(C1=CC2=C(C=C1)N=C(N2)C3=CC=C(S3)C4=CC(=O)C5=CC=CC=C5O4)N
InChI
InChI=1S/C24H20N4O2S/c1-13(2)26-23(25)14-7-8-16-17(11-14)28-24(27-16)22-10-9-21(31-22)20-12-18(29)15-5-3-4-6-19(15)30-20/h3-13H,1-2H3,(H2,25,26)(H,27,28)
InChIKey
SKYOHJSCQJPCFB-UHFFFAOYSA-N
Compound name
2-[5-(4-oxochromen-2-yl)thiophen-2-yl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

428.1307 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.13798 202.0
[M+Na]+ 451.11992 213.2
[M-H]- 427.12342 213.6
[M+NH4]+ 446.16452 213.6
[M+K]+ 467.09386 207.0
[M+H-H2O]+ 411.12796 194.3
[M+HCOO]- 473.12890 220.2
[M+CH3COO]- 487.14455 212.6
[M+Na-2H]- 449.10537 202.5
[M]+ 428.13015 208.4
[M]- 428.13125 208.4
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.