CID 3060188

Brn 5348455

Structural Information

Molecular Formula
C11H9N3O4S
SMILES
C1OC2=C(O1)C=C(C=C2)C3=NC(=NN3)SCC(=O)O
InChI
InChI=1S/C11H9N3O4S/c15-9(16)4-19-11-12-10(13-14-11)6-1-2-7-8(3-6)18-5-17-7/h1-3H,4-5H2,(H,15,16)(H,12,13,14)
InChIKey
JATLLEIKDJWZDP-UHFFFAOYSA-N
Compound name
2-[[5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.03137 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.03865 157.6
[M+Na]+ 302.02059 167.3
[M-H]- 278.02409 161.2
[M+NH4]+ 297.06519 170.9
[M+K]+ 317.99453 165.7
[M+H-H2O]+ 262.02863 151.8
[M+HCOO]- 324.02957 169.9
[M+CH3COO]- 338.04522 169.1
[M+Na-2H]- 300.00604 158.6
[M]+ 279.03082 161.6
[M]- 279.03192 161.6
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.