CID 575378

7411-18-9

Structural Information

Molecular Formula
C3H5N3S
SMILES
CSC1=NC=NN1
InChI
InChI=1S/C3H5N3S/c1-7-3-4-2-5-6-3/h2H,1H3,(H,4,5,6)
InChIKey
QBQOOUMQVKQIQH-UHFFFAOYSA-N
Compound name
5-methylsulfanyl-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

323
Patents

115.02042 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 116.02770 120.3
[M+Na]+ 138.00964 131.7
[M+NH4]+ 133.05424 128.6
[M+K]+ 153.98358 126.1
[M-H]- 114.01314 120.1
[M+Na-2H]- 135.99509 125.5
[M]+ 115.01987 122.1
[M]- 115.02097 122.1
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