CID 3007935

1h-benzimidazole-6-carboximidamide, n-cyclopropyl-2-[5-(4-nitrophenyl)-2-furanyl]-

Structural Information

Molecular Formula
C21H17N5O3
SMILES
C1CC1N=C(C2=CC3=C(C=C2)N=C(N3)C4=CC=C(O4)C5=CC=C(C=C5)[N+](=O)[O-])N
InChI
InChI=1S/C21H17N5O3/c22-20(23-14-4-5-14)13-3-8-16-17(11-13)25-21(24-16)19-10-9-18(29-19)12-1-6-15(7-2-12)26(27)28/h1-3,6-11,14H,4-5H2,(H2,22,23)(H,24,25)
InChIKey
IAKGPAINWWVJES-UHFFFAOYSA-N
Compound name
N'-cyclopropyl-2-[5-(4-nitrophenyl)furan-2-yl]-3H-benzimidazole-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

387.13315 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.14043 176.9
[M+Na]+ 410.12237 184.5
[M-H]- 386.12587 189.5
[M+NH4]+ 405.16697 182.2
[M+K]+ 426.09631 174.4
[M+H-H2O]+ 370.13041 173.0
[M+HCOO]- 432.13135 201.2
[M+CH3COO]- 446.14700 218.9
[M+Na-2H]- 408.10782 182.5
[M]+ 387.13260 178.0
[M]- 387.13370 178.0
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.