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

150
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

literature stripe

Patent stripe

patents stripe