CID 3025470

1h-benzimidazole, 6-nitro-1-(1-piperidinylmethyl)-

Structural Information

Molecular Formula
C13H16N4O2
SMILES
C1CCN(CC1)CN2C=NC3=C2C=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C13H16N4O2/c18-17(19)11-4-5-12-13(8-11)16(9-14-12)10-15-6-2-1-3-7-15/h4-5,8-9H,1-3,6-7,10H2
InChIKey
WFRNJCRDTRVMHU-UHFFFAOYSA-N
Compound name
6-nitro-1-(piperidin-1-ylmethyl)benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.12732 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.134596 157.0
[M+Na]+ 283.116538 163.1
[M-H]- 259.120044 160.4
[M+NH4]+ 278.161143 171.2
[M+K]+ 299.090478 155.2
[M+H-H2O]+ 243.124580 151.7
[M+HCOO]- 305.125521 176.4
[M+CH3COO]- 319.141171 189.4
[M+Na-2H]- 281.101986 164.2
[M]+ 260.12677142 153.1
[M]- 260.12786858 153.1
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.