CID 3067440

Brn 5116512

Structural Information

Molecular Formula
C17H14BrN3OS
SMILES
C=CCSC1=NN=C(N1C2=CC=C(C=C2)Br)C3=CC=CC=C3O
InChI
InChI=1S/C17H14BrN3OS/c1-2-11-23-17-20-19-16(14-5-3-4-6-15(14)22)21(17)13-9-7-12(18)8-10-13/h2-10,22H,1,11H2
InChIKey
GJGOSEJQZBGITA-UHFFFAOYSA-N
Compound name
2-[4-(4-bromophenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.0041 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.01138 171.9
[M+Na]+ 409.99332 185.6
[M-H]- 385.99682 180.2
[M+NH4]+ 405.03792 186.0
[M+K]+ 425.96726 170.9
[M+H-H2O]+ 370.00136 170.5
[M+HCOO]- 432.00230 186.1
[M+CH3COO]- 446.01795 184.9
[M+Na-2H]- 407.97877 174.0
[M]+ 387.00355 193.3
[M]- 387.00465 193.3
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.