CID 258298

16754-97-5

Structural Information

Molecular Formula
C6H4N4S
SMILES
C(#N)C1=C(NC(=C1C#N)S)N
InChI
InChI=1S/C6H4N4S/c7-1-3-4(2-8)6(11)10-5(3)9/h10-11H,9H2
InChIKey
HLINPQAZILSIPY-UHFFFAOYSA-N
Compound name
2-amino-5-sulfanyl-1H-pyrrole-3,4-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

164.01567 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.02295 152.2
[M+Na]+ 187.00489 163.1
[M-H]- 163.00839 154.8
[M+NH4]+ 182.04949 166.0
[M+K]+ 202.97883 161.0
[M+H-H2O]+ 147.01293 137.1
[M+HCOO]- 209.01387 161.0
[M+CH3COO]- 223.02952 211.0
[M+Na-2H]- 184.99034 151.2
[M]+ 164.01512 143.9
[M]- 164.01622 143.9
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

No patent data available for this compound.