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

1
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

patents stripe