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

29
Patents

172.04189 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.049166 133.8
[M+Na]+ 195.031108 144.5
[M-H]- 171.034614 133.0
[M+NH4]+ 190.075713 151.5
[M+K]+ 211.005048 142.9
[M+H-H2O]+ 155.039150 126.3
[M+HCOO]- 217.040091 149.5
[M+CH3COO]- 231.055741 177.6
[M+Na-2H]- 193.016556 135.8
[M]+ 172.04134142 137.7
[M]- 172.04243858 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