CID 376879

Nsc657999

Structural Information

Molecular Formula
C20H18N4O2S
SMILES
CC1=CC=C(C=C1)C2C3=C(N=C(S2)N)N(N=C3C)C(=O)C4=CC=CC=C4O
InChI
InChI=1S/C20H18N4O2S/c1-11-7-9-13(10-8-11)17-16-12(2)23-24(18(16)22-20(21)27-17)19(26)14-5-3-4-6-15(14)25/h3-10,17,25H,1-2H3,(H2,21,22)
InChIKey
QSQVZOUDJRPDFI-UHFFFAOYSA-N
Compound name
[6-amino-3-methyl-4-(4-methylphenyl)-4H-pyrazolo[3,4-d][1,3]thiazin-1-yl]-(2-hydroxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.11505 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.12233 189.8
[M+Na]+ 401.10427 199.8
[M-H]- 377.10777 196.2
[M+NH4]+ 396.14887 200.4
[M+K]+ 417.07821 192.4
[M+H-H2O]+ 361.11231 181.0
[M+HCOO]- 423.11325 202.4
[M+CH3COO]- 437.12890 199.2
[M+Na-2H]- 399.08972 188.3
[M]+ 378.11450 191.2
[M]- 378.11560 191.2
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.