CID 3043121

55055-25-9

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]+ 166.04335 131.7
[M+Na]+ 188.02529 143.5
[M-H]- 164.02879 133.3
[M+NH4]+ 183.06989 148.9
[M+K]+ 203.99923 141.2
[M+H-H2O]+ 148.03333 118.5
[M+HCOO]- 210.03427 145.7
[M+CH3COO]- 224.04992 190.5
[M+Na-2H]- 186.01074 135.9
[M]+ 165.03552 129.3
[M]- 165.03662 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.