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

literature stripe

Patent stripe

patents stripe