CID 2799497

67642-94-8

Structural Information

Molecular Formula
C10H8ClN3S
SMILES
CSC1=NC(=CN=N1)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C10H8ClN3S/c1-15-10-13-9(6-12-14-10)7-2-4-8(11)5-3-7/h2-6H,1H3
InChIKey
YTYDLEUAHPVYPQ-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

2
Patents

237.01274 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.02002 145.7
[M+Na]+ 260.00196 157.2
[M-H]- 236.00546 149.0
[M+NH4]+ 255.04656 161.2
[M+K]+ 275.97590 151.1
[M+H-H2O]+ 220.01000 137.8
[M+HCOO]- 282.01094 157.7
[M+CH3COO]- 296.02659 158.3
[M+Na-2H]- 257.98741 150.8
[M]+ 237.01219 149.6
[M]- 237.01329 149.6
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