CID 16637077

2-{[4-(4-bromophenyl)-5-(phenoxymethyl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetic acid

Structural Information

Molecular Formula
C17H14BrN3O3S
SMILES
C1=CC=C(C=C1)OCC2=NN=C(N2C3=CC=C(C=C3)Br)SCC(=O)O
InChI
InChI=1S/C17H14BrN3O3S/c18-12-6-8-13(9-7-12)21-15(10-24-14-4-2-1-3-5-14)19-20-17(21)25-11-16(22)23/h1-9H,10-11H2,(H,22,23)
InChIKey
RSKFYWOZJFWZEJ-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.99393 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.00121 176.9
[M+Na]+ 441.98315 188.7
[M-H]- 417.98665 184.9
[M+NH4]+ 437.02775 189.0
[M+K]+ 457.95709 175.8
[M+H-H2O]+ 401.99119 175.1
[M+HCOO]- 463.99213 190.4
[M+CH3COO]- 478.00778 189.0
[M+Na-2H]- 439.96860 179.1
[M]+ 418.99338 199.8
[M]- 418.99448 199.8
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.