CID 1887825

676332-92-6

Structural Information

Molecular Formula
C21H14BrN5S
SMILES
C1=CC(=CN=C1)C2=NN=C(N2C3=CC=C(C=C3)Br)SCC4=CC=C(C=C4)C#N
InChI
InChI=1S/C21H14BrN5S/c22-18-7-9-19(10-8-18)27-20(17-2-1-11-24-13-17)25-26-21(27)28-14-16-5-3-15(12-23)4-6-16/h1-11,13H,14H2
InChIKey
RPFZJXLUJIFQGY-UHFFFAOYSA-N
Compound name
4-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.01532 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.02260 187.3
[M+Na]+ 470.00454 202.1
[M-H]- 446.00804 193.6
[M+NH4]+ 465.04914 196.0
[M+K]+ 485.97848 186.1
[M+H-H2O]+ 430.01258 176.9
[M+HCOO]- 492.01352 199.5
[M+CH3COO]- 506.02917 196.8
[M+Na-2H]- 467.98999 188.9
[M]+ 447.01477 200.8
[M]- 447.01587 200.8
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.