CID 5493875

Chembl1997805

Structural Information

Molecular Formula
C25H26NOS
SMILES
CCOC1=C/C(=C/C=C/C=C/C=C2C=CC(=[N+](C)C)C=C2)/SC3=CC=CC=C31
InChI
InChI=1S/C25H26NOS/c1-4-27-24-19-22(28-25-14-10-9-13-23(24)25)12-8-6-5-7-11-20-15-17-21(18-16-20)26(2)3/h5-19H,4H2,1-3H3/q+1/b7-5+,8-6+,22-12-
InChIKey
GHNJMHXLRXPNKR-NKPXWJPPSA-N
Compound name
[4-[(2E,4E,6Z)-6-(4-ethoxythiochromen-2-ylidene)hexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.17352 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.18080 197.6
[M+Na]+ 411.16274 202.1
[M-H]- 387.16624 204.9
[M+NH4]+ 406.20734 210.5
[M+K]+ 427.13668 188.2
[M+H-H2O]+ 371.17078 191.0
[M+HCOO]- 433.17172 212.2
[M+CH3COO]- 447.18737 216.0
[M+Na-2H]- 409.14819 198.3
[M]+ 388.17297 196.2
[M]- 388.17407 196.2
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.