CID 544852

34985-98-3

Structural Information

Molecular Formula
C4H7N3S
SMILES
CC1=NC(=NN1)SC
InChI
InChI=1S/C4H7N3S/c1-3-5-4(8-2)7-6-3/h1-2H3,(H,5,6,7)
InChIKey
IJQOCRRZPZXSQL-UHFFFAOYSA-N
Compound name
5-methyl-3-methylsulfanyl-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

57
Patents

129.03607 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 130.04335 123.0
[M+Na]+ 152.02529 133.8
[M-H]- 128.02879 122.2
[M+NH4]+ 147.06989 143.3
[M+K]+ 167.99923 131.5
[M+H-H2O]+ 112.03333 116.6
[M+HCOO]- 174.03427 139.4
[M+CH3COO]- 188.04992 167.1
[M+Na-2H]- 150.01074 126.2
[M]+ 129.03552 124.1
[M]- 129.03662 124.1
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