CID 365640

Nsc633494

Structural Information

Molecular Formula
C22H10N4O8
SMILES
C1=CC(=C2C(=O)C3=C([N+]2=O)C=C(C=C3)[N+](=O)[O-])C=CC1=C4C(=O)C5=C(N4[O-])C=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C22H10N4O8/c27-21-15-7-5-13(25(31)32)9-17(15)23(29)19(21)11-1-2-12(4-3-11)20-22(28)16-8-6-14(26(33)34)10-18(16)24(20)30/h1-10H
InChIKey
CRVBTIMACCESNM-UHFFFAOYSA-N
Compound name
6-nitro-2-[4-(6-nitro-1,3-dioxoindol-1-ium-2-ylidene)cyclohexa-2,5-dien-1-ylidene]-1-oxidoindol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.04987 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.05715 213.9
[M+Na]+ 481.03909 217.0
[M-H]- 457.04259 222.2
[M+NH4]+ 476.08369 219.8
[M+K]+ 497.01303 199.1
[M+H-H2O]+ 441.04713 216.3
[M+HCOO]- 503.04807 230.3
[M+CH3COO]- 517.06372 211.6
[M+Na-2H]- 479.02454 219.4
[M]+ 458.04932 206.8
[M]- 458.05042 206.8
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.