CID 853337

1-(4-ethoxyphenyl)-5-mercapto-1h-tetrazole

Structural Information

Molecular Formula
C9H10N4OS
SMILES
CCOC1=CC=C(C=C1)N2C(=S)N=NN2
InChI
InChI=1S/C9H10N4OS/c1-2-14-8-5-3-7(4-6-8)13-9(15)10-11-12-13/h3-6H,2H2,1H3,(H,10,12,15)
InChIKey
ASFXKDBHBVHSLT-UHFFFAOYSA-N
Compound name
1-(4-ethoxyphenyl)-2H-tetrazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

791
Patents

222.05753 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.064806 146.2
[M+Na]+ 245.046748 157.5
[M-H]- 221.050254 147.4
[M+NH4]+ 240.091353 161.3
[M+K]+ 261.020688 152.4
[M+H-H2O]+ 205.054790 138.1
[M+HCOO]- 267.055731 161.8
[M+CH3COO]- 281.071381 158.4
[M+Na-2H]- 243.032196 148.6
[M]+ 222.05698142 148.3
[M]- 222.05807858 148.3
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

patents stripe