CID 3078036

Brn 4895730

Structural Information

Molecular Formula
C20H12N4O8S
SMILES
C1=CC=C2C(=C1)N(C3=CC=CC=C3S2)C(=O)COC4=C(C=C(C=C4[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C20H12N4O8S/c25-19(21-13-5-1-3-7-17(13)33-18-8-4-2-6-14(18)21)11-32-20-15(23(28)29)9-12(22(26)27)10-16(20)24(30)31/h1-10H,11H2
InChIKey
XTZDUYBTLPCCNP-UHFFFAOYSA-N
Compound name
1-phenothiazin-10-yl-2-(2,4,6-trinitrophenoxy)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.0376 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.04488 202.8
[M+Na]+ 491.02682 202.0
[M-H]- 467.03032 207.7
[M+NH4]+ 486.07142 206.2
[M+K]+ 507.00076 186.7
[M+H-H2O]+ 451.03486 203.8
[M+HCOO]- 513.03580 215.6
[M+CH3COO]- 527.05145 216.9
[M+Na-2H]- 489.01227 212.6
[M]+ 468.03705 198.4
[M]- 468.03815 198.4
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.