CID 12087240

557767-02-9

Structural Information

Molecular Formula
C12H16N6O3
SMILES
C1CN(CCN1CCN)C2=CC=C(C3=NON=C23)[N+](=O)[O-]
InChI
InChI=1S/C12H16N6O3/c13-3-4-16-5-7-17(8-6-16)9-1-2-10(18(19)20)12-11(9)14-21-15-12/h1-2H,3-8,13H2
InChIKey
NVZUWOYZGHZCGG-UHFFFAOYSA-N
Compound name
2-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperazin-1-yl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

292.1284 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.13568 162.8
[M+Na]+ 315.11762 169.2
[M-H]- 291.12112 165.6
[M+NH4]+ 310.16222 172.6
[M+K]+ 331.09156 162.2
[M+H-H2O]+ 275.12566 156.8
[M+HCOO]- 337.12660 180.8
[M+CH3COO]- 351.14225 196.9
[M+Na-2H]- 313.10307 170.6
[M]+ 292.12785 159.7
[M]- 292.12895 159.7
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

patents stripe