CID 376865

Nsc657984

Structural Information

Molecular Formula
C18H14N6O3S
SMILES
CC1=NN(C2=C1C(SC(=N2)N)C3=CC=CC=C3[N+](=O)[O-])C(=O)C4=CC=NC=C4
InChI
InChI=1S/C18H14N6O3S/c1-10-14-15(12-4-2-3-5-13(12)24(26)27)28-18(19)21-16(14)23(22-10)17(25)11-6-8-20-9-7-11/h2-9,15H,1H3,(H2,19,21)
InChIKey
XPPNIJVCIHKXLU-UHFFFAOYSA-N
Compound name
[6-amino-3-methyl-4-(2-nitrophenyl)-4H-pyrazolo[3,4-d][1,3]thiazin-1-yl]-pyridin-4-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.0848 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.09208 187.2
[M+Na]+ 417.07402 194.6
[M-H]- 393.07752 193.4
[M+NH4]+ 412.11862 194.5
[M+K]+ 433.04796 183.9
[M+H-H2O]+ 377.08206 181.4
[M+HCOO]- 439.08300 201.0
[M+CH3COO]- 453.09865 215.4
[M+Na-2H]- 415.05947 191.0
[M]+ 394.08425 185.7
[M]- 394.08535 185.7
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.