CID 5486597

Rch 173

Structural Information

Molecular Formula
C12H8N4O6
SMILES
C1=CC(=O)C(=CC=C1N=O)NNC(=O)C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C12H8N4O6/c17-9-4-2-7(15-19)1-3-8(9)13-14-12(18)10-5-6-11(22-10)16(20)21/h1-6H,(H,13,17)(H,14,18)
InChIKey
NYNUITUCEPOEAT-UHFFFAOYSA-N
Compound name
5-nitro-N'-(4-nitroso-7-oxocyclohepta-1,3,5-trien-1-yl)furan-2-carbohydrazide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.04437 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.05165 167.2
[M+Na]+ 327.03359 172.1
[M-H]- 303.03709 178.0
[M+NH4]+ 322.07819 179.8
[M+K]+ 343.00753 173.9
[M+H-H2O]+ 287.04163 162.7
[M+HCOO]- 349.04257 197.3
[M+CH3COO]- 363.05822 204.4
[M+Na-2H]- 325.01904 174.7
[M]+ 304.04382 166.7
[M]- 304.04492 166.7
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

No patent data available for this compound.