CID 3007932

Schembl14400802

Structural Information

Molecular Formula
C21H21N5O
SMILES
CC(C)N=C(C1=CC2=C(C=C1)N=C(N2)C3=CC=C(O3)C4=CC=C(C=C4)N)N
InChI
InChI=1S/C21H21N5O/c1-12(2)24-20(23)14-5-8-16-17(11-14)26-21(25-16)19-10-9-18(27-19)13-3-6-15(22)7-4-13/h3-12H,22H2,1-2H3,(H2,23,24)(H,25,26)
InChIKey
VPSITORNLXVGFO-UHFFFAOYSA-N
Compound name
2-[5-(4-aminophenyl)furan-2-yl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

359.17462 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.18190 186.1
[M+Na]+ 382.16384 193.7
[M-H]- 358.16734 195.6
[M+NH4]+ 377.20844 197.9
[M+K]+ 398.13778 188.6
[M+H-H2O]+ 342.17188 176.8
[M+HCOO]- 404.17282 208.9
[M+CH3COO]- 418.18847 196.4
[M+Na-2H]- 380.14929 186.7
[M]+ 359.17407 186.0
[M]- 359.17517 186.0
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.