CID 5330812

Cdk1/2 inhibitor iii

Structural Information

Molecular Formula
C15H13F2N7O2S2
SMILES
C1=CC(=C(C(=C1)F)NC(=S)N2C(=NC(=N2)NC3=CC=C(C=C3)S(=O)(=O)N)N)F
InChI
InChI=1S/C15H13F2N7O2S2/c16-10-2-1-3-11(17)12(10)21-15(27)24-13(18)22-14(23-24)20-8-4-6-9(7-5-8)28(19,25)26/h1-7H,(H,21,27)(H2,19,25,26)(H3,18,20,22,23)
InChIKey
ARIOBGGRZJITQX-UHFFFAOYSA-N
Compound name
5-amino-N-(2,6-difluorophenyl)-3-(4-sulfamoylanilino)-1,2,4-triazole-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

112
Patents

425.05402 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.06130 189.3
[M+Na]+ 448.04324 198.6
[M-H]- 424.04674 192.7
[M+NH4]+ 443.08784 196.4
[M+K]+ 464.01718 189.6
[M+H-H2O]+ 408.05128 179.1
[M+HCOO]- 470.05222 200.0
[M+CH3COO]- 484.06787 229.4
[M+Na-2H]- 446.02869 190.3
[M]+ 425.05347 186.6
[M]- 425.05457 186.6
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.