CID 9571707

Nsc647130

Structural Information

Molecular Formula
C22H21N6O8
SMILES
C[N+](C)(C)CC(=O)N/N=C/C1=C(C(=C(O1)C2=CC(=CC=C2)[N+](=O)[O-])C3=CC(=CC=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C22H20N6O8/c1-28(2,3)13-19(29)24-23-12-18-21(27(34)35)20(14-6-4-8-16(10-14)25(30)31)22(36-18)15-7-5-9-17(11-15)26(32)33/h4-12H,13H2,1-3H3/p+1/b23-12+
InChIKey
JHKCCXVYTQLEKJ-FSJBWODESA-O
Compound name
trimethyl-[2-[(2E)-2-[[3-nitro-4,5-bis(3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

497.1421 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.14938 249.0
[M+Na]+ 520.13132 264.2
[M-H]- 496.13482 261.5
[M+NH4]+ 515.17592 260.5
[M+K]+ 536.10526 253.3
[M+H-H2O]+ 480.13936 228.7
[M+HCOO]- 542.14030 274.3
[M+CH3COO]- 556.15595 225.8
[M+Na-2H]- 518.11677 242.2
[M]+ 497.14155 236.2
[M]- 497.14265 236.2
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.