CID 57148

Brn 1822895

Structural Information

Molecular Formula
C14H11N3O3
SMILES
C1=CC=C(C(=O)C=C1)NNC2=CC=C(C=CC2=O)N=O
InChI
InChI=1S/C14H11N3O3/c18-13-5-3-1-2-4-11(13)15-16-12-8-6-10(17-20)7-9-14(12)19/h1-9H,(H,15,18)(H,16,19)
InChIKey
VSKXPPWZVGSTAT-UHFFFAOYSA-N
Compound name
5-nitroso-2-[2-(7-oxocyclohepta-1,3,5-trien-1-yl)hydrazinyl]cyclohepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.08005 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.08733 168.1
[M+Na]+ 292.06927 175.5
[M-H]- 268.07277 178.9
[M+NH4]+ 287.11387 181.5
[M+K]+ 308.04321 180.4
[M+H-H2O]+ 252.07731 162.5
[M+HCOO]- 314.07825 194.1
[M+CH3COO]- 328.09390 212.8
[M+Na-2H]- 290.05472 173.5
[M]+ 269.07950 166.1
[M]- 269.08060 166.1
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.