CID 3041201

Brn 1121409

Structural Information

Molecular Formula
C8H7N5OS
SMILES
CC(=S)OC1=C(N=CC=C1)C2=NNN=N2
InChI
InChI=1S/C8H7N5OS/c1-5(15)14-6-3-2-4-9-7(6)8-10-12-13-11-8/h2-4H,1H3,(H,10,11,12,13)
InChIKey
JKTFOEJSEQSPPA-UHFFFAOYSA-N
Compound name
O-[2-(2H-tetrazol-5-yl)pyridin-3-yl] ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.03712 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.04440 145.7
[M+Na]+ 244.02634 156.5
[M-H]- 220.02984 145.7
[M+NH4]+ 239.07094 159.2
[M+K]+ 260.00028 152.0
[M+H-H2O]+ 204.03438 137.2
[M+HCOO]- 266.03532 159.4
[M+CH3COO]- 280.05097 157.2
[M+Na-2H]- 242.01179 148.4
[M]+ 221.03657 146.9
[M]- 221.03767 146.9
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

No patent data available for this compound.