CID 657298

Propylthiouracil

Structural Information

Molecular Formula
C7H10N2OS
SMILES
CCCC1=CC(=O)NC(=S)N1
InChI
InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)
InChIKey
KNAHARQHSZJURB-UHFFFAOYSA-N
Compound name
6-propyl-2-sulfanylidene-1H-pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

5023
References

24639
Patents

170.05139 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.05867 132.5
[M+Na]+ 193.04061 142.7
[M-H]- 169.04411 131.5
[M+NH4]+ 188.08521 150.1
[M+K]+ 209.01455 137.2
[M+H-H2O]+ 153.04865 126.6
[M+HCOO]- 215.04959 147.4
[M+CH3COO]- 229.06524 172.0
[M+Na-2H]- 191.02606 135.8
[M]+ 170.05084 131.9
[M]- 170.05194 131.9
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