CID 789718

1-[(4-methoxyphenyl)methyl]-1h-1,2,3,4-tetrazole-5-thiol

Structural Information

Molecular Formula
C9H10N4OS
SMILES
COC1=CC=C(C=C1)CN2C(=S)N=NN2
InChI
InChI=1S/C9H10N4OS/c1-14-8-4-2-7(3-5-8)6-13-9(15)10-11-12-13/h2-5H,6H2,1H3,(H,10,12,15)
InChIKey
DHSRMNZHPIXYOO-UHFFFAOYSA-N
Compound name
1-[(4-methoxyphenyl)methyl]-2H-tetrazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

54
Patents

222.05753 Da
Monoisotopic Mass

2.7
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

literature stripe

Patent stripe

patents stripe