CID 487670

Stk729255

Structural Information

Molecular Formula
C14H11BrN4OS
SMILES
C1=CC(=CC=C1NCN2C(=S)OC(=N2)C3=CC=NC=C3)Br
InChI
InChI=1S/C14H11BrN4OS/c15-11-1-3-12(4-2-11)17-9-19-14(21)20-13(18-19)10-5-7-16-8-6-10/h1-8,17H,9H2
InChIKey
ASXHQISRYAKGMZ-UHFFFAOYSA-N
Compound name
3-[(4-bromoanilino)methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.9837 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.99098 162.8
[M+Na]+ 384.97292 176.8
[M-H]- 360.97642 173.0
[M+NH4]+ 380.01752 176.8
[M+K]+ 400.94686 164.0
[M+H-H2O]+ 344.98096 161.0
[M+HCOO]- 406.98190 179.5
[M+CH3COO]- 420.99755 176.9
[M+Na-2H]- 382.95837 168.4
[M]+ 361.98315 184.4
[M]- 361.98425 184.4
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

No patent data available for this compound.