CID 2760516

(pyrimidin-2-yl)thiourea

Structural Information

Molecular Formula
C5H6N4S
SMILES
C1=CN=C(N=C1)NC(=S)N
InChI
InChI=1S/C5H6N4S/c6-4(10)9-5-7-2-1-3-8-5/h1-3H,(H3,6,7,8,9,10)
InChIKey
MCCLFFQZNBEOAV-UHFFFAOYSA-N
Compound name
pyrimidin-2-ylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

78
Patents

154.03131 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.03859 128.0
[M+Na]+ 177.02053 136.0
[M-H]- 153.02403 128.9
[M+NH4]+ 172.06513 146.0
[M+K]+ 192.99447 132.8
[M+H-H2O]+ 137.02857 120.8
[M+HCOO]- 199.02951 146.6
[M+CH3COO]- 213.04516 176.8
[M+Na-2H]- 175.00598 133.7
[M]+ 154.03076 125.7
[M]- 154.03186 125.7
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