CID 17476058

940820-54-2

Structural Information

Molecular Formula
C10H12N2OS
SMILES
CC1=C(C(=S)N=C(N1)C2CC2)C(=O)C
InChI
InChI=1S/C10H12N2OS/c1-5-8(6(2)13)10(14)12-9(11-5)7-3-4-7/h7H,3-4H2,1-2H3,(H,11,12,14)
InChIKey
PUSRIXQYPUPNCA-UHFFFAOYSA-N
Compound name
1-(2-cyclopropyl-6-methyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.06703 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.074306 144.4
[M+Na]+ 231.056248 155.8
[M-H]- 207.059754 148.7
[M+NH4]+ 226.100853 156.4
[M+K]+ 247.030188 149.8
[M+H-H2O]+ 191.064290 137.2
[M+HCOO]- 253.065231 159.7
[M+CH3COO]- 267.080881 187.2
[M+Na-2H]- 229.041696 145.4
[M]+ 208.06648142 147.5
[M]- 208.06757858 147.5
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.