CID 95768

Ibazole nitrile

Structural Information

Molecular Formula
C16H20N4S2
SMILES
CC(C)(CCC#N)C1=NC2=C(S1)N=C(S2)C(C)(C)CCC#N
InChI
InChI=1S/C16H20N4S2/c1-15(2,7-5-9-17)13-19-11-12(21-13)20-14(22-11)16(3,4)8-6-10-18/h5-8H2,1-4H3
InChIKey
WNGYDTQZWXGHTI-UHFFFAOYSA-N
Compound name
4-[5-(4-cyano-2-methylbutan-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-methylpentanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.11295 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.12023 199.1
[M+Na]+ 355.10217 210.2
[M-H]- 331.10567 202.2
[M+NH4]+ 350.14677 210.6
[M+K]+ 371.07611 206.4
[M+H-H2O]+ 315.11021 183.5
[M+HCOO]- 377.11115 201.4
[M+CH3COO]- 391.12680 231.3
[M+Na-2H]- 353.08762 195.7
[M]+ 332.11240 196.2
[M]- 332.11350 196.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.