CID 978178

Mls001232222

Structural Information

Molecular Formula
C11H10BrN3OS
SMILES
C1=COC(=C1)CNC(=S)NC2=NC=C(C=C2)Br
InChI
InChI=1S/C11H10BrN3OS/c12-8-3-4-10(13-6-8)15-11(17)14-7-9-2-1-5-16-9/h1-6H,7H2,(H2,13,14,15,17)
InChIKey
MOFCVMRLHZQRPA-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-(furan-2-ylmethyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

1
Patents

310.9728 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.98008 154.0
[M+Na]+ 333.96202 165.1
[M-H]- 309.96552 163.0
[M+NH4]+ 329.00662 171.8
[M+K]+ 349.93596 153.3
[M+H-H2O]+ 293.97006 152.4
[M+HCOO]- 355.97100 172.3
[M+CH3COO]- 369.98665 168.2
[M+Na-2H]- 331.94747 159.7
[M]+ 310.97225 173.8
[M]- 310.97335 173.8
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

No patent data available for this compound.