CID 3058040

74417-00-8

Structural Information

Molecular Formula
C12H13N3O2S
SMILES
COC1=CC(=C(C=C1)OC)C2=CN=NC(=N2)SC
InChI
InChI=1S/C12H13N3O2S/c1-16-8-4-5-11(17-2)9(6-8)10-7-13-15-12(14-10)18-3/h4-7H,1-3H3
InChIKey
RBTGXLSILPVNPA-UHFFFAOYSA-N
Compound name
5-(2,5-dimethoxyphenyl)-3-methylsulfanyl-1,2,4-triazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.07285 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.08013 157.0
[M+Na]+ 286.06207 167.6
[M-H]- 262.06557 160.6
[M+NH4]+ 281.10667 170.7
[M+K]+ 302.03601 163.4
[M+H-H2O]+ 246.07011 148.1
[M+HCOO]- 308.07105 173.5
[M+CH3COO]- 322.08670 195.4
[M+Na-2H]- 284.04752 160.9
[M]+ 263.07230 162.9
[M]- 263.07340 162.9
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.