CID 3067441

Brn 5119371

Structural Information

Molecular Formula
C17H16BrN3OS
SMILES
CCCSC1=NN=C(N1C2=CC=C(C=C2)Br)C3=CC=CC=C3O
InChI
InChI=1S/C17H16BrN3OS/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/h3-10,22H,2,11H2,1H3
InChIKey
NPLODILOQAQIJR-UHFFFAOYSA-N
Compound name
2-[4-(4-bromophenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.01974 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.02702 172.6
[M+Na]+ 412.00896 186.0
[M-H]- 388.01246 180.9
[M+NH4]+ 407.05356 186.7
[M+K]+ 427.98290 171.9
[M+H-H2O]+ 372.01700 171.1
[M+HCOO]- 434.01794 186.6
[M+CH3COO]- 448.03359 185.5
[M+Na-2H]- 409.99441 174.7
[M]+ 389.01919 194.6
[M]- 389.02029 194.6
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.