CID 22170428

439578-83-3

Structural Information

Molecular Formula
C6H6BrN3S
SMILES
C1=CC(=NC(=C1)Br)NC(=S)N
InChI
InChI=1S/C6H6BrN3S/c7-4-2-1-3-5(9-4)10-6(8)11/h1-3H,(H3,8,9,10,11)
InChIKey
QAIACEDQLCMXOP-UHFFFAOYSA-N
Compound name
(6-bromo-2-pyridinyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

230.94658 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.953856 129.8
[M+Na]+ 253.935798 141.3
[M-H]- 229.939304 134.7
[M+NH4]+ 248.980403 149.9
[M+K]+ 269.909738 128.4
[M+H-H2O]+ 213.943840 128.7
[M+HCOO]- 275.944781 147.0
[M+CH3COO]- 289.960431 188.3
[M+Na-2H]- 251.921246 136.1
[M]+ 230.94603142 146.4
[M]- 230.94712858 146.4
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