CID 3067442

Brn 5122916

Structural Information

Molecular Formula
C18H18BrN3OS
SMILES
CCCCSC1=NN=C(N1C2=CC=C(C=C2)Br)C3=CC=CC=C3O
InChI
InChI=1S/C18H18BrN3OS/c1-2-3-12-24-18-21-20-17(15-6-4-5-7-16(15)23)22(18)14-10-8-13(19)9-11-14/h4-11,23H,2-3,12H2,1H3
InChIKey
OHYVOXNHHBHPIF-UHFFFAOYSA-N
Compound name
2-[4-(4-bromophenyl)-5-butylsulfanyl-1,2,4-triazol-3-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.0354 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.04268 176.8
[M+Na]+ 426.02462 189.8
[M-H]- 402.02812 184.9
[M+NH4]+ 421.06922 190.3
[M+K]+ 441.99856 175.4
[M+H-H2O]+ 386.03266 175.1
[M+HCOO]- 448.03360 190.5
[M+CH3COO]- 462.04925 189.3
[M+Na-2H]- 424.01007 178.4
[M]+ 403.03485 199.1
[M]- 403.03595 199.1
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.