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

188
Patents

222.05753 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.06481 146.2
[M+Na]+ 245.04675 157.5
[M-H]- 221.05025 147.4
[M+NH4]+ 240.09135 161.3
[M+K]+ 261.02069 152.4
[M+H-H2O]+ 205.05479 138.1
[M+HCOO]- 267.05573 161.8
[M+CH3COO]- 281.07138 158.4
[M+Na-2H]- 243.03220 148.6
[M]+ 222.05698 148.3
[M]- 222.05808 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