CID 19727905

884149-78-4

Structural Information

Molecular Formula
C11H9BrN2S
SMILES
C1=CC(=CC(=C1)Br)CSC2=NC=CC=N2
InChI
InChI=1S/C11H9BrN2S/c12-10-4-1-3-9(7-10)8-15-11-13-5-2-6-14-11/h1-7H,8H2
InChIKey
AEVSOBLYWCIBEQ-UHFFFAOYSA-N
Compound name
2-[(3-bromophenyl)methylsulfanyl]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.96698 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.97426 141.1
[M+Na]+ 302.95620 154.0
[M-H]- 278.95970 148.2
[M+NH4]+ 298.00080 159.2
[M+K]+ 318.93014 141.3
[M+H-H2O]+ 262.96424 140.5
[M+HCOO]- 324.96518 157.2
[M+CH3COO]- 338.98083 156.0
[M+Na-2H]- 300.94165 149.1
[M]+ 279.96643 161.6
[M]- 279.96753 161.6
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.