CID 9588014

10-(((3,4-dimethoxy-6-nitrobenzylidene)hydrazono)acetyl)phenothiazine

Structural Information

Molecular Formula
C23H20N4O5S
SMILES
COC1=C(C=C(C(=C1)/C=N/NCC(=O)N2C3=CC=CC=C3SC4=CC=CC=C42)[N+](=O)[O-])OC
InChI
InChI=1S/C23H20N4O5S/c1-31-19-11-15(18(27(29)30)12-20(19)32-2)13-24-25-14-23(28)26-16-7-3-5-9-21(16)33-22-10-6-4-8-17(22)26/h3-13,25H,14H2,1-2H3/b24-13+
InChIKey
QAFNNNJRFOWSIV-ZMOGYAJESA-N
Compound name
2-[(2E)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]hydrazinyl]-1-phenothiazin-10-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.11545 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.12273 203.2
[M+Na]+ 487.10467 206.8
[M-H]- 463.10817 210.3
[M+NH4]+ 482.14927 210.7
[M+K]+ 503.07861 198.1
[M+H-H2O]+ 447.11271 196.4
[M+HCOO]- 509.11365 219.7
[M+CH3COO]- 523.12930 234.7
[M+Na-2H]- 485.09012 210.2
[M]+ 464.11490 206.1
[M]- 464.11600 206.1
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.