CID 499118

Nsc658178

Structural Information

Molecular Formula
C27H21OS
SMILES
COC1=CC=C(C=C1)C2=[S+]C(C3=CC=CC=C32)(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C27H21OS/c1-28-23-18-16-20(17-19-23)26-24-14-8-9-15-25(24)27(29-26,21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-19H,1H3/q+1
InChIKey
XCIKRKJLFZIMBH-UHFFFAOYSA-N
Compound name
3-(4-methoxyphenyl)-1,1-diphenyl-2-benzothiophen-2-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.13132 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.13860 202.7
[M+Na]+ 416.12054 211.4
[M-H]- 392.12404 216.7
[M+NH4]+ 411.16514 218.2
[M+K]+ 432.09448 198.2
[M+H-H2O]+ 376.12858 195.3
[M+HCOO]- 438.12952 220.7
[M+CH3COO]- 452.14517 212.9
[M+Na-2H]- 414.10599 206.3
[M]+ 393.13077 204.2
[M]- 393.13187 204.2
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.