CID 5704789

Nsc626402

Structural Information

Molecular Formula
C22H13ClN2O4
SMILES
C1=CC=C(C=C1)/C=C(/C2=C(C=C3C(=C2)C(=O)C(=[N+]3[O-])C4=CC=CC=C4)[N+](=O)[O-])\Cl
InChI
InChI=1S/C22H13ClN2O4/c23-18(11-14-7-3-1-4-8-14)16-12-17-19(13-20(16)25(28)29)24(27)21(22(17)26)15-9-5-2-6-10-15/h1-13H/b18-11-
InChIKey
TZHAJWKTJJMASZ-WQRHYEAKSA-N
Compound name
5-[(Z)-1-chloro-2-phenylethenyl]-6-nitro-1-oxido-2-phenylindol-1-ium-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.0564 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.06368 201.4
[M+Na]+ 427.04562 206.9
[M-H]- 403.04912 208.8
[M+NH4]+ 422.09022 210.9
[M+K]+ 443.01956 191.1
[M+H-H2O]+ 387.05366 200.8
[M+HCOO]- 449.05460 216.9
[M+CH3COO]- 463.07025 206.5
[M+Na-2H]- 425.03107 204.7
[M]+ 404.05585 199.6
[M]- 404.05695 199.6
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.