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

278
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

literature stripe

Patent stripe

patents stripe