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]+ 295.049546 161.9
[M+Na]+ 317.031488 171.9
[M-H]- 293.034994 166.7
[M+NH4]+ 312.076093 174.9
[M+K]+ 333.005428 170.6
[M+H-H2O]+ 277.039530 155.7
[M+HCOO]- 339.040471 176.0
[M+CH3COO]- 353.056121 173.6
[M+Na-2H]- 315.016936 162.6
[M]+ 294.04172142 166.4
[M]- 294.04281858 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.