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]+ 209.07431 144.4
[M+Na]+ 231.05625 155.8
[M-H]- 207.05975 148.7
[M+NH4]+ 226.10085 156.4
[M+K]+ 247.03019 149.8
[M+H-H2O]+ 191.06429 137.2
[M+HCOO]- 253.06523 159.7
[M+CH3COO]- 267.08088 187.2
[M+Na-2H]- 229.04170 145.4
[M]+ 208.06648 147.5
[M]- 208.06758 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.