CID 507032

Ethyl 2-[1-(2,4-dihydroxybenzenecarbothioyl)tetrazol-5-yl]acetate

Structural Information

Molecular Formula
C12H12N4O4S
SMILES
CCOC(=O)CC1=NN=NN1C(=S)C2=C(C=C(C=C2)O)O
InChI
InChI=1S/C12H12N4O4S/c1-2-20-11(19)6-10-13-14-15-16(10)12(21)8-4-3-7(17)5-9(8)18/h3-5,17-18H,2,6H2,1H3
InChIKey
XSURVWBQLBFXDY-UHFFFAOYSA-N
Compound name
ethyl 2-[1-(2,4-dihydroxybenzenecarbothioyl)tetrazol-5-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

308.05792 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.06520 167.8
[M+Na]+ 331.04714 177.0
[M-H]- 307.05064 168.0
[M+NH4]+ 326.09174 178.4
[M+K]+ 347.02108 172.6
[M+H-H2O]+ 291.05518 159.8
[M+HCOO]- 353.05612 179.7
[M+CH3COO]- 367.07177 196.5
[M+Na-2H]- 329.03259 166.3
[M]+ 308.05737 171.6
[M]- 308.05847 171.6
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.