CID 5805193

Nsc657977

Structural Information

Molecular Formula
C21H17ClN4OS
SMILES
CC1=NN(C2=C1C(SC(=N2)N)/C=C/C3=CC=CC=C3)C(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H17ClN4OS/c1-13-18-17(12-7-14-5-3-2-4-6-14)28-21(23)24-19(18)26(25-13)20(27)15-8-10-16(22)11-9-15/h2-12,17H,1H3,(H2,23,24)/b12-7+
InChIKey
XGOQGZPZPBFDEW-KPKJPENVSA-N
Compound name
[6-amino-3-methyl-4-[(E)-2-phenylethenyl]-4H-pyrazolo[3,4-d][1,3]thiazin-1-yl]-(4-chlorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.08115 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.08843 196.9
[M+Na]+ 431.07037 207.3
[M-H]- 407.07387 203.8
[M+NH4]+ 426.11497 207.6
[M+K]+ 447.04431 198.1
[M+H-H2O]+ 391.07841 187.7
[M+HCOO]- 453.07935 206.0
[M+CH3COO]- 467.09500 206.0
[M+Na-2H]- 429.05582 195.1
[M]+ 408.08060 199.8
[M]- 408.08170 199.8
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.