CID 2723772

5-mercapto-1-methyltetrazole

Structural Information

Molecular Formula
C2H4N4S
SMILES
CN1C(=S)N=NN1
InChI
InChI=1S/C2H4N4S/c1-6-2(7)3-4-5-6/h1H3,(H,3,5,7)
InChIKey
XOHZHMUQBFJTNH-UHFFFAOYSA-N
Compound name
1-methyl-2H-tetrazole-5-thione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

73
References

4805
Patents

116.01567 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.02295 118.6
[M+Na]+ 139.00489 130.7
[M-H]- 115.00839 116.8
[M+NH4]+ 134.04949 138.1
[M+K]+ 154.97883 128.1
[M+H-H2O]+ 99.012930 112.0
[M+HCOO]- 161.01387 134.5
[M+CH3COO]- 175.02952 132.5
[M+Na-2H]- 136.99034 122.5
[M]+ 116.01512 118.8
[M]- 116.01622 118.8
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