CID 5012

6-nitroquipazine

Structural Information

Molecular Formula
C13H14N4O2
SMILES
C1CN(CCN1)C2=NC3=C(C=C2)C=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C13H14N4O2/c18-17(19)11-2-3-12-10(9-11)1-4-13(15-12)16-7-5-14-6-8-16/h1-4,9,14H,5-8H2
InChIKey
GGDBEAVVGFNWIA-UHFFFAOYSA-N
Compound name
6-nitro-2-piperazin-1-ylquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

59
References

257
Patents

258.11166 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.118936 155.7
[M+Na]+ 281.100878 160.6
[M-H]- 257.104384 157.2
[M+NH4]+ 276.145483 167.2
[M+K]+ 297.074818 151.6
[M+H-H2O]+ 241.108920 150.2
[M+HCOO]- 303.109861 171.4
[M+CH3COO]- 317.125511 187.2
[M+Na-2H]- 279.086326 164.4
[M]+ 258.11111142 148.0
[M]- 258.11220858 148.0
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