CID 60462

Brn 5354267

Structural Information

Molecular Formula
C11H10N4O4S
SMILES
C1OC2=C(O1)C=C(C=C2)C3=NN=C(N3N)SCC(=O)O
InChI
InChI=1S/C11H10N4O4S/c12-15-10(13-14-11(15)20-4-9(16)17)6-1-2-7-8(3-6)19-5-18-7/h1-3H,4-5,12H2,(H,16,17)
InChIKey
TYCGEFVJGGTSAQ-UHFFFAOYSA-N
Compound name
2-[[4-amino-5-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.04227 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.04955 161.9
[M+Na]+ 317.03149 171.9
[M-H]- 293.03499 166.7
[M+NH4]+ 312.07609 174.9
[M+K]+ 333.00543 170.6
[M+H-H2O]+ 277.03953 155.7
[M+HCOO]- 339.04047 176.0
[M+CH3COO]- 353.05612 173.6
[M+Na-2H]- 315.01694 162.6
[M]+ 294.04172 166.4
[M]- 294.04282 166.4
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

No patent data available for this compound.