CID 379411

Nsc663953

Structural Information

Molecular Formula
C14H11N5O2
SMILES
CC(=O)C1=CC=C(C=C1)N=NC2=C(C3=NON=C3C=C2)N
InChI
InChI=1S/C14H11N5O2/c1-8(20)9-2-4-10(5-3-9)16-17-11-6-7-12-14(13(11)15)19-21-18-12/h2-7H,15H2,1H3
InChIKey
XECKKTGERQNONH-UHFFFAOYSA-N
Compound name
1-[4-[(4-amino-2,1,3-benzoxadiazol-5-yl)diazenyl]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.09128 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.09856 161.9
[M+Na]+ 304.08050 172.1
[M-H]- 280.08400 171.1
[M+NH4]+ 299.12510 176.8
[M+K]+ 320.05444 169.7
[M+H-H2O]+ 264.08854 152.1
[M+HCOO]- 326.08948 189.9
[M+CH3COO]- 340.10513 175.2
[M+Na-2H]- 302.06595 170.1
[M]+ 281.09073 166.2
[M]- 281.09183 166.2
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.