CID 204607

Brn 0923102

Structural Information

Molecular Formula
C13H16N4O2
SMILES
C1CCN(C1)CCC2=NC3=C(N2)C=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C13H16N4O2/c18-17(19)10-3-4-11-12(9-10)15-13(14-11)5-8-16-6-1-2-7-16/h3-4,9H,1-2,5-8H2,(H,14,15)
InChIKey
MAEPXXVXINDMMD-UHFFFAOYSA-N
Compound name
6-nitro-2-(2-pyrrolidin-1-ylethyl)-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.12732 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.13460 157.4
[M+Na]+ 283.11654 163.8
[M-H]- 259.12004 160.2
[M+NH4]+ 278.16114 172.8
[M+K]+ 299.09048 155.6
[M+H-H2O]+ 243.12458 153.1
[M+HCOO]- 305.12552 177.6
[M+CH3COO]- 319.14117 186.5
[M+Na-2H]- 281.10199 162.7
[M]+ 260.12677 154.0
[M]- 260.12787 154.0
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.