CID 427133

Nsc207811

Structural Information

Molecular Formula
C22H18Cl2N2S4
SMILES
C1C[N+](=C2C=C(SS2)C3=CC=C(C=C3)Cl)CC[N+]1=C4C=C(SS4)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C22H18Cl2N2S4/c23-17-5-1-15(2-6-17)19-13-21(29-27-19)25-9-11-26(12-10-25)22-14-20(28-30-22)16-3-7-18(24)8-4-16/h1-8,13-14H,9-12H2/q+2
InChIKey
CIVDAHQPYLJBQG-UHFFFAOYSA-N
Compound name
1,4-bis[5-(4-chlorophenyl)dithiol-3-ylidene]piperazine-1,4-diium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.973 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.98028 211.4
[M+Na]+ 530.96222 222.2
[M-H]- 506.96572 222.7
[M+NH4]+ 526.00682 220.8
[M+K]+ 546.93616 201.9
[M+H-H2O]+ 490.97026 211.3
[M+HCOO]- 552.97120 204.7
[M+CH3COO]- 566.98685 217.9
[M+Na-2H]- 528.94767 209.7
[M]+ 507.97245 207.5
[M]- 507.97355 207.5
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.