CID 2049293

540772-28-9

Structural Information

Molecular Formula
C14H15N5O4S
SMILES
CC1=NN=C(N(C1=O)N)SCC(=O)NC2=CC=C(C=C2)C(=O)OC
InChI
InChI=1S/C14H15N5O4S/c1-8-12(21)19(15)14(18-17-8)24-7-11(20)16-10-5-3-9(4-6-10)13(22)23-2/h3-6H,7,15H2,1-2H3,(H,16,20)
InChIKey
FZOPWLVBVJIXGS-UHFFFAOYSA-N
Compound name
methyl 4-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.08447 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.09175 178.5
[M+Na]+ 372.07369 186.8
[M-H]- 348.07719 181.7
[M+NH4]+ 367.11829 187.3
[M+K]+ 388.04763 182.2
[M+H-H2O]+ 332.08173 168.9
[M+HCOO]- 394.08267 194.4
[M+CH3COO]- 408.09832 214.9
[M+Na-2H]- 370.05914 179.5
[M]+ 349.08392 182.4
[M]- 349.08502 182.4
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.