CID 375343

Nsc654967

Structural Information

Molecular Formula
C19H14N4O3S
SMILES
C1=CC=C(C=C1)CN2C=C3C(=N2)N=C(SC3=O)NC4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C19H14N4O3S/c24-17(25)13-6-8-14(9-7-13)20-19-21-16-15(18(26)27-19)11-23(22-16)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,24,25)(H,20,21,22)
InChIKey
DGPWUOVYCRMSPU-UHFFFAOYSA-N
Compound name
4-[(2-benzyl-4-oxopyrazolo[3,4-d][1,3]thiazin-6-yl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.07867 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.08595 185.1
[M+Na]+ 401.06789 195.6
[M-H]- 377.07139 192.1
[M+NH4]+ 396.11249 195.1
[M+K]+ 417.04183 188.3
[M+H-H2O]+ 361.07593 175.7
[M+HCOO]- 423.07687 201.7
[M+CH3COO]- 437.09252 195.3
[M+Na-2H]- 399.05334 188.4
[M]+ 378.07812 189.5
[M]- 378.07922 189.5
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.