CID 4962880

863668-02-4

Structural Information

Molecular Formula
C10H12N4O2S
SMILES
CC1=C(C(=NC2=NC(=NN12)SC)C)CC(=O)O
InChI
InChI=1S/C10H12N4O2S/c1-5-7(4-8(15)16)6(2)14-9(11-5)12-10(13-14)17-3/h4H2,1-3H3,(H,15,16)
InChIKey
AFWKTHVGDRIPLU-UHFFFAOYSA-N
Compound name
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.0681 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.075376 154.6
[M+Na]+ 275.057318 167.5
[M-H]- 251.060824 154.3
[M+NH4]+ 270.101923 170.2
[M+K]+ 291.031258 163.1
[M+H-H2O]+ 235.065360 147.8
[M+HCOO]- 297.066301 168.7
[M+CH3COO]- 311.081951 192.6
[M+Na-2H]- 273.042766 156.0
[M]+ 252.06755142 161.5
[M]- 252.06864858 161.5
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.