CID 643216

3,4-diaminothiophene dihydrochloride

Structural Information

Molecular Formula
C4H6N2S
SMILES
C1=C(C(=CS1)N)N
InChI
InChI=1S/C4H6N2S/c5-3-1-7-2-4(3)6/h1-2H,5-6H2
InChIKey
AGZYNVVJQAOVRP-UHFFFAOYSA-N
Compound name
thiophene-3,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

474
Patents

114.02517 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.032446 117.9
[M+Na]+ 137.014388 127.0
[M-H]- 113.017894 121.5
[M+NH4]+ 132.058993 142.0
[M+K]+ 152.988328 124.6
[M+H-H2O]+ 97.022430 112.7
[M+HCOO]- 159.023371 140.0
[M+CH3COO]- 173.039021 169.6
[M+Na-2H]- 134.999836 121.0
[M]+ 114.02462142 115.8
[M]- 114.02571858 115.8
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