CID 3043121

Dtxsid60970412

Structural Information

Molecular Formula
C7H7N3S
SMILES
CC1=CC(=NC(=N1)SC#N)C
InChI
InChI=1S/C7H7N3S/c1-5-3-6(2)10-7(9-5)11-4-8/h3H,1-2H3
InChIKey
LZLCVTIHZNVKMI-UHFFFAOYSA-N
Compound name
(4,6-dimethylpyrimidin-2-yl) thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

165.03607 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.043346 131.7
[M+Na]+ 188.025288 143.5
[M-H]- 164.028794 133.3
[M+NH4]+ 183.069893 148.9
[M+K]+ 203.999228 141.2
[M+H-H2O]+ 148.033330 118.5
[M+HCOO]- 210.034271 145.7
[M+CH3COO]- 224.049921 190.5
[M+Na-2H]- 186.010736 135.9
[M]+ 165.03552142 129.3
[M]- 165.03661858 129.3
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

No patent data available for this compound.