CID 3007931

Schembl14400748

Structural Information

Molecular Formula
C21H19N5O3
SMILES
CC(C)N=C(C1=CC2=C(C=C1)N=C(N2)C3=CC=C(O3)C4=CC=C(C=C4)[N+](=O)[O-])N
InChI
InChI=1S/C21H19N5O3/c1-12(2)23-20(22)14-5-8-16-17(11-14)25-21(24-16)19-10-9-18(29-19)13-3-6-15(7-4-13)26(27)28/h3-12H,1-2H3,(H2,22,23)(H,24,25)
InChIKey
PEWSQBQTGZSGTG-UHFFFAOYSA-N
Compound name
2-[5-(4-nitrophenyl)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

389.1488 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.15608 190.0
[M+Na]+ 412.13802 195.3
[M-H]- 388.14152 199.7
[M+NH4]+ 407.18262 199.6
[M+K]+ 428.11196 187.2
[M+H-H2O]+ 372.14606 184.8
[M+HCOO]- 434.14700 212.9
[M+CH3COO]- 448.16265 219.2
[M+Na-2H]- 410.12347 193.5
[M]+ 389.14825 189.4
[M]- 389.14935 189.4
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.