CID 59208439

1031432-71-9

Structural Information

Molecular Formula
C9H11BrN4OS
SMILES
CCNC(=O)NC1=NC=C(C(=C1)C(=S)N)Br
InChI
InChI=1S/C9H11BrN4OS/c1-2-12-9(15)14-7-3-5(8(11)16)6(10)4-13-7/h3-4H,2H2,1H3,(H2,11,16)(H2,12,13,14,15)
InChIKey
XPEVBTGDULRIRX-UHFFFAOYSA-N
Compound name
1-(5-bromo-4-carbamothioylpyridin-2-yl)-3-ethylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

301.9837 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.99098 148.4
[M+Na]+ 324.97292 158.1
[M-H]- 300.97642 152.9
[M+NH4]+ 320.01752 165.3
[M+K]+ 340.94686 144.6
[M+H-H2O]+ 284.98096 145.7
[M+HCOO]- 346.98190 164.7
[M+CH3COO]- 360.99755 204.1
[M+Na-2H]- 322.95837 152.0
[M]+ 301.98315 165.3
[M]- 301.98425 165.3
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

patents stripe