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

literature stripe

Patent stripe

patents stripe