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]+ 295.049546 163.1
[M+Na]+ 317.031488 173.5
[M-H]- 293.034994 164.8
[M+NH4]+ 312.076093 174.9
[M+K]+ 333.005428 169.5
[M+H-H2O]+ 277.039530 155.0
[M+HCOO]- 339.040471 176.9
[M+CH3COO]- 353.056121 195.2
[M+Na-2H]- 315.016936 162.4
[M]+ 294.04172142 167.7
[M]- 294.04281858 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.