CID 12503454

28735-24-2

Structural Information

Molecular Formula
C5H7N3S
SMILES
CC1=CN=NC(=N1)SC
InChI
InChI=1S/C5H7N3S/c1-4-3-6-8-5(7-4)9-2/h3H,1-2H3
InChIKey
XIMYORHJBOQKDO-UHFFFAOYSA-N
Compound name
5-methyl-3-methylsulfanyl-1,2,4-triazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

141.03607 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.04335 124.7
[M+Na]+ 164.02529 135.4
[M-H]- 140.02879 125.1
[M+NH4]+ 159.06989 143.4
[M+K]+ 179.99923 133.0
[M+H-H2O]+ 124.03333 117.7
[M+HCOO]- 186.03427 141.5
[M+CH3COO]- 200.04992 172.6
[M+Na-2H]- 162.01074 130.6
[M]+ 141.03552 127.2
[M]- 141.03662 127.2
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