CID 3036432

7038-74-6

Structural Information

Molecular Formula
C7H8N2OS
SMILES
C1CC1C2=CC(=O)NC(=S)N2
InChI
InChI=1S/C7H8N2OS/c10-6-3-5(4-1-2-4)8-7(11)9-6/h3-4H,1-2H2,(H2,8,9,10,11)
InChIKey
GLUYITABZSFAIA-UHFFFAOYSA-N
Compound name
6-cyclopropyl-2-sulfanylidene-1H-pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

168.03574 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.043016 132.8
[M+Na]+ 191.024958 144.5
[M-H]- 167.028464 135.8
[M+NH4]+ 186.069563 145.5
[M+K]+ 206.998898 138.0
[M+H-H2O]+ 151.033000 126.1
[M+HCOO]- 213.033941 148.6
[M+CH3COO]- 227.049591 145.2
[M+Na-2H]- 189.010406 136.4
[M]+ 168.03519142 133.2
[M]- 168.03628858 133.2
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

patents stripe