CID 19902780

Schembl8074474

Structural Information

Molecular Formula
C27H26NOS
SMILES
CCOC1=CC=C(C=C1)C2=CC(=C3C=CC(=[N+](C)C)C=C3)C=C(S2)C4=CC=CC=C4
InChI
InChI=1S/C27H26NOS/c1-4-29-25-16-12-22(13-17-25)27-19-23(20-10-14-24(15-11-20)28(2)3)18-26(30-27)21-8-6-5-7-9-21/h5-19H,4H2,1-3H3/q+1
InChIKey
UQLUNNDMVSIPIJ-UHFFFAOYSA-N
Compound name
[4-[2-(4-ethoxyphenyl)-6-phenylthiopyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

412.17352 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.18080 205.4
[M+Na]+ 435.16274 210.1
[M-H]- 411.16624 218.4
[M+NH4]+ 430.20734 215.6
[M+K]+ 451.13668 197.2
[M+H-H2O]+ 395.17078 196.8
[M+HCOO]- 457.17172 221.5
[M+CH3COO]- 471.18737 222.0
[M+Na-2H]- 433.14819 205.8
[M]+ 412.17297 203.3
[M]- 412.17407 203.3
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.