CID 376461

Nsc657375

Structural Information

Molecular Formula
C20H17N5O3S
SMILES
CC1=NN(C2=C1C(SC(=N2)N)C3=CC=CC=C3[N+](=O)[O-])C(=O)CC4=CC=CC=C4
InChI
InChI=1S/C20H17N5O3S/c1-12-17-18(14-9-5-6-10-15(14)25(27)28)29-20(21)22-19(17)24(23-12)16(26)11-13-7-3-2-4-8-13/h2-10,18H,11H2,1H3,(H2,21,22)
InChIKey
UMYAYJQJVGJRLG-UHFFFAOYSA-N
Compound name
1-[6-amino-3-methyl-4-(2-nitrophenyl)-4H-pyrazolo[3,4-d][1,3]thiazin-1-yl]-2-phenylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.10522 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.11250 192.5
[M+Na]+ 430.09444 198.9
[M-H]- 406.09794 199.5
[M+NH4]+ 425.13904 200.6
[M+K]+ 446.06838 188.2
[M+H-H2O]+ 390.10248 186.8
[M+HCOO]- 452.10342 206.9
[M+CH3COO]- 466.11907 218.4
[M+Na-2H]- 428.07989 195.0
[M]+ 407.10467 191.3
[M]- 407.10577 191.3
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.