CID 1500066

Brn 5818258

Structural Information

Molecular Formula
C7H7N5O2S
SMILES
C1=C(N=C(N2C1=NC=N2)SCC(=O)O)N
InChI
InChI=1S/C7H7N5O2S/c8-4-1-5-9-3-10-12(5)7(11-4)15-2-6(13)14/h1,3H,2,8H2,(H,13,14)
InChIKey
WGBGGHBHQYNSOG-UHFFFAOYSA-N
Compound name
2-[(7-amino-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

225.03204 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.03932 144.0
[M+Na]+ 248.02126 155.7
[M-H]- 224.02476 143.0
[M+NH4]+ 243.06586 159.5
[M+K]+ 263.99520 151.5
[M+H-H2O]+ 208.02930 136.8
[M+HCOO]- 270.03024 159.6
[M+CH3COO]- 284.04589 156.1
[M+Na-2H]- 246.00671 148.3
[M]+ 225.03149 147.4
[M]- 225.03259 147.4
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