CID 3871412

733030-98-3

Structural Information

Molecular Formula
C10H11N3O2S2
SMILES
CCN1C(=NN=C1SCC(=O)O)C2=CC=CS2
InChI
InChI=1S/C10H11N3O2S2/c1-2-13-9(7-4-3-5-16-7)11-12-10(13)17-6-8(14)15/h3-5H,2,6H2,1H3,(H,14,15)
InChIKey
FOECDIDOUCEWKO-UHFFFAOYSA-N
Compound name
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

269.02927 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.03655 155.9
[M+Na]+ 292.01849 167.8
[M-H]- 268.02199 159.4
[M+NH4]+ 287.06309 172.9
[M+K]+ 307.99243 163.3
[M+H-H2O]+ 252.02653 149.9
[M+HCOO]- 314.02747 168.8
[M+CH3COO]- 328.04312 190.4
[M+Na-2H]- 290.00394 153.4
[M]+ 269.02872 162.3
[M]- 269.02982 162.3
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

No patent data available for this compound.