CID 53249583

N-propylthiouracil

Structural Information

Molecular Formula
C7H10N2OS
SMILES
CCCN1C(=O)C=CNC1=S
InChI
InChI=1S/C7H10N2OS/c1-2-5-9-6(10)3-4-8-7(9)11/h3-4H,2,5H2,1H3,(H,8,11)
InChIKey
JXDGGKVSZWPQGP-UHFFFAOYSA-N
Compound name
3-propyl-2-sulfanylidene-1H-pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10345
Patents

170.05139 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.05867 131.8
[M+Na]+ 193.04061 142.4
[M-H]- 169.04411 132.2
[M+NH4]+ 188.08521 150.1
[M+K]+ 209.01455 137.9
[M+H-H2O]+ 153.04865 125.6
[M+HCOO]- 215.04959 148.2
[M+CH3COO]- 229.06524 174.6
[M+Na-2H]- 191.02606 135.6
[M]+ 170.05084 133.0
[M]- 170.05194 133.0
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