CID 42640

58131-57-0

Structural Information

Molecular Formula
C11H13N5O4
SMILES
CN1CCN(CC1)C2=CC=C(C3=NO[N+](=C23)[O-])[N+](=O)[O-]
InChI
InChI=1S/C11H13N5O4/c1-13-4-6-14(7-5-13)9-3-2-8(15(17)18)10-11(9)16(19)20-12-10/h2-3H,4-7H2,1H3
InChIKey
MWFZDJLPWDCQIL-UHFFFAOYSA-N
Compound name
4-(4-methylpiperazin-1-yl)-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

22
References

196
Patents

279.09674 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.10402 162.6
[M+Na]+ 302.08596 169.4
[M-H]- 278.08946 165.1
[M+NH4]+ 297.13056 172.1
[M+K]+ 318.05990 158.2
[M+H-H2O]+ 262.09400 161.7
[M+HCOO]- 324.09494 178.8
[M+CH3COO]- 338.11059 184.8
[M+Na-2H]- 300.07141 172.2
[M]+ 279.09619 158.1
[M]- 279.09729 158.1
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