CID 9554788

Citenazone

Structural Information

Molecular Formula
C7H6N4S2
SMILES
C1=C(SC(=C1)C#N)/C=N/NC(=S)N
InChI
InChI=1S/C7H6N4S2/c8-3-5-1-2-6(13-5)4-10-11-7(9)12/h1-2,4H,(H3,9,11,12)/b10-4+
InChIKey
JGKRSFYTHYYJNX-ONNFQVAWSA-N
Compound name
[(E)-(5-cyanothiophen-2-yl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

38
Patents

210.00339 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.01067 154.3
[M+Na]+ 232.99261 164.0
[M-H]- 208.99611 159.0
[M+NH4]+ 228.03721 172.9
[M+K]+ 248.96655 160.4
[M+H-H2O]+ 193.00065 141.0
[M+HCOO]- 255.00159 167.8
[M+CH3COO]- 269.01724 201.9
[M+Na-2H]- 230.97806 154.2
[M]+ 210.00284 149.0
[M]- 210.00394 149.0
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