CID 715401

3652-29-7

Structural Information

Molecular Formula
C9H8N4O2S
SMILES
C1=CN=CC=C1C2=NC(=NN2)SCC(=O)O
InChI
InChI=1S/C9H8N4O2S/c14-7(15)5-16-9-11-8(12-13-9)6-1-3-10-4-2-6/h1-4H,5H2,(H,14,15)(H,11,12,13)
InChIKey
GBXQYKGZCGJCIL-UHFFFAOYSA-N
Compound name
2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

236.0368 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.04408 148.7
[M+Na]+ 259.02602 158.1
[M-H]- 235.02952 148.4
[M+NH4]+ 254.07062 162.0
[M+K]+ 274.99996 153.3
[M+H-H2O]+ 219.03406 140.6
[M+HCOO]- 281.03500 162.1
[M+CH3COO]- 295.05065 159.6
[M+Na-2H]- 257.01147 150.8
[M]+ 236.03625 149.4
[M]- 236.03735 149.4
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

patents stripe