CID 11465163

Ppa-904

Structural Information

Molecular Formula
C28H42N3S
SMILES
CCCCN(CCCC)C1=CC2=C(C=C1)N=C3C=CC(=[N+](CCCC)CCCC)C=C3S2
InChI
InChI=1S/C28H42N3S/c1-5-9-17-30(18-10-6-2)23-13-15-25-27(21-23)32-28-22-24(14-16-26(28)29-25)31(19-11-7-3)20-12-8-4/h13-16,21-22H,5-12,17-20H2,1-4H3/q+1
InChIKey
CEDYGBVPEGWDRP-UHFFFAOYSA-N
Compound name
dibutyl-[7-(dibutylamino)phenothiazin-3-ylidene]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

35
Patents

452.30994 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.31722 211.4
[M+Na]+ 475.29916 225.5
[M+NH4]+ 470.34376 220.7
[M+K]+ 491.27310 213.1
[M-H]- 451.30266 218.4
[M+Na-2H]- 473.28461 217.7
[M]+ 452.30939 216.4
[M]- 452.31049 216.4
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

patents stripe