CID 133052790

Smz-pto

Structural Information

Molecular Formula
C17H15N7O5S
SMILES
CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NCC3=CN=C4C(=N3)C(=O)NC(=O)N4
InChI
InChI=1S/C17H15N7O5S/c1-9-6-13(23-29-9)24-30(27,28)12-4-2-10(3-5-12)18-7-11-8-19-15-14(20-11)16(25)22-17(26)21-15/h2-6,8,18H,7H2,1H3,(H,23,24)(H2,19,21,22,25,26)
InChIKey
ZTEDFROSGMEYCI-UHFFFAOYSA-N
Compound name
4-[(2,4-dioxo-1H-pteridin-6-yl)methylamino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.08554 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.092816 197.3
[M+Na]+ 452.074758 208.6
[M-H]- 428.078264 202.1
[M+NH4]+ 447.119363 200.3
[M+K]+ 468.048698 201.5
[M+H-H2O]+ 412.082800 187.9
[M+HCOO]- 474.083741 210.4
[M+CH3COO]- 488.099391 205.6
[M+Na-2H]- 450.060206 203.9
[M]+ 429.08499142 201.5
[M]- 429.08608858 201.5
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.