CID 1419129

3-(5-oxo-3-sulfanyl-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid

Structural Information

Molecular Formula
C6H7N3O3S
SMILES
C(CC(=O)O)C1=NNC(=S)NC1=O
InChI
InChI=1S/C6H7N3O3S/c10-4(11)2-1-3-5(12)7-6(13)9-8-3/h1-2H2,(H,10,11)(H2,7,9,12,13)
InChIKey
YWUNWMADAOHUTF-UHFFFAOYSA-N
Compound name
3-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

26
Patents

201.02081 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.02809 139.2
[M+Na]+ 224.01003 148.9
[M-H]- 200.01353 135.5
[M+NH4]+ 219.05463 152.9
[M+K]+ 239.98397 143.4
[M+H-H2O]+ 184.01807 132.7
[M+HCOO]- 246.01901 151.1
[M+CH3COO]- 260.03466 173.9
[M+Na-2H]- 221.99548 141.4
[M]+ 201.02026 138.3
[M]- 201.02136 138.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe