CID 936406

2-((4-amino-5-(3,4,5-trimethoxyphenyl)-4h-1,2,4-triazol-3-yl)thio)acetic acid

Structural Information

Molecular Formula
C13H16N4O5S
SMILES
COC1=CC(=CC(=C1OC)OC)C2=NN=C(N2N)SCC(=O)O
InChI
InChI=1S/C13H16N4O5S/c1-20-8-4-7(5-9(21-2)11(8)22-3)12-15-16-13(17(12)14)23-6-10(18)19/h4-5H,6,14H2,1-3H3,(H,18,19)
InChIKey
IBYJOXYTJSULBV-UHFFFAOYSA-N
Compound name
2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.08414 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.09142 174.6
[M+Na]+ 363.07336 183.9
[M-H]- 339.07686 177.1
[M+NH4]+ 358.11796 185.7
[M+K]+ 379.04730 180.7
[M+H-H2O]+ 323.08140 166.4
[M+HCOO]- 385.08234 190.1
[M+CH3COO]- 399.09799 209.4
[M+Na-2H]- 361.05881 172.9
[M]+ 340.08359 182.0
[M]- 340.08469 182.0
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.