CID 4598355

2,5-diamino-1,4-benzenedithiol dihydrochloride

Structural Information

Molecular Formula
C6H8N2S2
SMILES
C1=C(C(=CC(=C1S)N)S)N
InChI
InChI=1S/C6H8N2S2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,9-10H,7-8H2
InChIKey
AHUNLCWALDZRQE-UHFFFAOYSA-N
Compound name
2,5-diaminobenzene-1,4-dithiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

951
Patents

172.0129 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.02018 129.1
[M+Na]+ 195.00212 138.7
[M-H]- 171.00562 132.3
[M+NH4]+ 190.04672 149.5
[M+K]+ 210.97606 133.5
[M+H-H2O]+ 155.01016 123.5
[M+HCOO]- 217.01110 143.5
[M+CH3COO]- 231.02675 182.8
[M+Na-2H]- 192.98757 130.0
[M]+ 172.01235 128.2
[M]- 172.01345 128.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe