CID 376872

Nsc657992

Structural Information

Molecular Formula
C19H15N5O4S
SMILES
CC1=NN(C2=C1C(SC(=N2)N)C3=CC=C(C=C3)[N+](=O)[O-])C(=O)C4=CC=CC=C4O
InChI
InChI=1S/C19H15N5O4S/c1-10-15-16(11-6-8-12(9-7-11)24(27)28)29-19(20)21-17(15)23(22-10)18(26)13-4-2-3-5-14(13)25/h2-9,16,25H,1H3,(H2,20,21)
InChIKey
RVAHGYUSMDBODJ-UHFFFAOYSA-N
Compound name
[6-amino-3-methyl-4-(4-nitrophenyl)-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

409.08447 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.09175 190.7
[M+Na]+ 432.07369 197.5
[M-H]- 408.07719 197.0
[M+NH4]+ 427.11829 198.2
[M+K]+ 448.04763 187.0
[M+H-H2O]+ 392.08173 185.7
[M+HCOO]- 454.08267 204.1
[M+CH3COO]- 468.09832 216.6
[M+Na-2H]- 430.05914 193.3
[M]+ 409.08392 189.2
[M]- 409.08502 189.2
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.