CID 321839

28735-21-9

Structural Information

Molecular Formula
C4H5N3S
SMILES
CSC1=NC=CN=N1
InChI
InChI=1S/C4H5N3S/c1-8-4-5-2-3-6-7-4/h2-3H,1H3
InChIKey
NFHGWQLAJYTULJ-UHFFFAOYSA-N
Compound name
3-methylsulfanyl-1,2,4-triazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

268
Patents

127.02042 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.02770 120.2
[M+Na]+ 150.00964 130.5
[M-H]- 126.01314 120.4
[M+NH4]+ 145.05424 139.2
[M+K]+ 165.98358 128.5
[M+H-H2O]+ 110.01768 113.2
[M+HCOO]- 172.01862 137.4
[M+CH3COO]- 186.03427 168.5
[M+Na-2H]- 147.99509 127.4
[M]+ 127.01987 122.0
[M]- 127.02097 122.0
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.