CID 376856

Nsc657975

Structural Information

Molecular Formula
C20H17ClN4OS
SMILES
CC1=CC=C(C=C1)C2C3=C(N=C(S2)N)N(N=C3C)C(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C20H17ClN4OS/c1-11-3-5-13(6-4-11)17-16-12(2)24-25(18(16)23-20(22)27-17)19(26)14-7-9-15(21)10-8-14/h3-10,17H,1-2H3,(H2,22,23)
InChIKey
ONGNGEMXYHVQDH-UHFFFAOYSA-N
Compound name
[6-amino-3-methyl-4-(4-methylphenyl)-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

396.08115 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.08843 193.5
[M+Na]+ 419.07037 204.7
[M-H]- 395.07387 200.9
[M+NH4]+ 414.11497 204.9
[M+K]+ 435.04431 196.4
[M+H-H2O]+ 379.07841 184.6
[M+HCOO]- 441.07935 202.6
[M+CH3COO]- 455.09500 203.2
[M+Na-2H]- 417.05582 191.4
[M]+ 396.08060 197.3
[M]- 396.08170 197.3
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.