CID 3061977

1-((1-methyl-1h-tetrazol-5-yl)thio)-2-propanone

Structural Information

Molecular Formula
C5H8N4OS
SMILES
CC(=O)CSC1=NN=NN1C
InChI
InChI=1S/C5H8N4OS/c1-4(10)3-11-5-6-7-8-9(5)2/h3H2,1-2H3
InChIKey
SRWOHNSVTLKUQP-UHFFFAOYSA-N
Compound name
1-(1-methyltetrazol-5-yl)sulfanylpropan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

172.04189 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.04917 133.8
[M+Na]+ 195.03111 144.5
[M-H]- 171.03461 133.0
[M+NH4]+ 190.07571 151.5
[M+K]+ 211.00505 142.9
[M+H-H2O]+ 155.03915 126.3
[M+HCOO]- 217.04009 149.5
[M+CH3COO]- 231.05574 177.6
[M+Na-2H]- 193.01656 135.8
[M]+ 172.04134 137.7
[M]- 172.04244 137.7
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

patents stripe