CID 720933

2174000-09-8

Structural Information

Molecular Formula
C7H6N4O2S
SMILES
C1=NC2=C(N1)C(=NC=N2)SCC(=O)O
InChI
InChI=1S/C7H6N4O2S/c12-4(13)1-14-7-5-6(9-2-8-5)10-3-11-7/h2-3H,1H2,(H,12,13)(H,8,9,10,11)
InChIKey
YEAVVSQWYLAGNC-UHFFFAOYSA-N
Compound name
2-(7H-purin-6-ylsulfanyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

54
Patents

210.02115 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.02843 140.5
[M+Na]+ 233.01037 151.8
[M-H]- 209.01387 138.3
[M+NH4]+ 228.05497 156.2
[M+K]+ 248.98431 147.4
[M+H-H2O]+ 193.01841 133.6
[M+HCOO]- 255.01935 154.3
[M+CH3COO]- 269.03500 152.4
[M+Na-2H]- 230.99582 145.2
[M]+ 210.02060 143.4
[M]- 210.02170 143.4
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