CID 3085694

1,3-benzenedicarboxylic acid, 5-(2,5-dihydro-5-thioxo-1h-tetrazol-1-yl)-, dimethyl ester

Structural Information

Molecular Formula
C11H10N4O4S
SMILES
COC(=O)C1=CC(=CC(=C1)N2C(=S)N=NN2)C(=O)OC
InChI
InChI=1S/C11H10N4O4S/c1-18-9(16)6-3-7(10(17)19-2)5-8(4-6)15-11(20)12-13-14-15/h3-5H,1-2H3,(H,12,14,20)
InChIKey
HNTWSFNGBSQWMC-UHFFFAOYSA-N
Compound name
dimethyl 5-(5-sulfanylidene-2H-tetrazol-1-yl)benzene-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.04227 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.04955 163.1
[M+Na]+ 317.03149 173.5
[M-H]- 293.03499 164.8
[M+NH4]+ 312.07609 174.9
[M+K]+ 333.00543 169.5
[M+H-H2O]+ 277.03953 155.0
[M+HCOO]- 339.04047 176.9
[M+CH3COO]- 353.05612 195.2
[M+Na-2H]- 315.01694 162.4
[M]+ 294.04172 167.7
[M]- 294.04282 167.7
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.