CID 71301099

Thianthrenium, chloro-5-phenyl-, hexafluorophosphate(1-)

Structural Information

Molecular Formula
C18H12ClS2
SMILES
C1=CC=C(C=C1)[S+]2C3=C(C(=CC=C3)Cl)SC4=CC=CC=C42
InChI
InChI=1S/C18H12ClS2/c19-14-9-6-12-17-18(14)20-15-10-4-5-11-16(15)21(17)13-7-2-1-3-8-13/h1-12H/q+1
InChIKey
JTCXWMLYPIDUEX-UHFFFAOYSA-N
Compound name
1-chloro-5-phenylthianthren-5-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

327.0069 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.01418 164.9
[M+Na]+ 349.99612 174.9
[M-H]- 325.99962 173.1
[M+NH4]+ 345.04072 182.4
[M+K]+ 365.97006 161.5
[M+H-H2O]+ 310.00416 161.7
[M+HCOO]- 372.00510 171.3
[M+CH3COO]- 386.02075 176.1
[M+Na-2H]- 347.98157 171.8
[M]+ 327.00635 166.9
[M]- 327.00745 166.9
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