CID 101381

17989-89-8

Structural Information

Molecular Formula
C6H4N4S
SMILES
C(#N)C1=C(SC(=C1C#N)N)N
InChI
InChI=1S/C6H4N4S/c7-1-3-4(2-8)6(10)11-5(3)9/h9-10H2
InChIKey
TXCXJWUMYTXWMR-UHFFFAOYSA-N
Compound name
2,5-diaminothiophene-3,4-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

10
Patents

164.01567 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.02295 155.5
[M+Na]+ 187.00489 166.4
[M-H]- 163.00839 159.8
[M+NH4]+ 182.04949 170.2
[M+K]+ 202.97883 164.2
[M+H-H2O]+ 147.01293 140.7
[M+HCOO]- 209.01387 166.2
[M+CH3COO]- 223.02952 213.8
[M+Na-2H]- 184.99034 154.3
[M]+ 164.01512 147.0
[M]- 164.01622 147.0
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