CID 3054015

70672-55-8

Structural Information

Molecular Formula
C18H17N3O2
SMILES
CC1=C(N=NN1C2=CC=C(C=C2)C(C)C(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C18H17N3O2/c1-12(18(22)23)14-8-10-16(11-9-14)21-13(2)17(19-20-21)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,22,23)
InChIKey
JEAXVIPOHYZVQA-UHFFFAOYSA-N
Compound name
2-[4-(5-methyl-4-phenyltriazol-1-yl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.13208 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.139356 172.0
[M+Na]+ 330.121298 179.8
[M-H]- 306.124804 177.2
[M+NH4]+ 325.165903 183.4
[M+K]+ 346.095238 174.6
[M+H-H2O]+ 290.129340 161.9
[M+HCOO]- 352.130281 190.2
[M+CH3COO]- 366.145931 182.3
[M+Na-2H]- 328.106746 172.7
[M]+ 307.13153142 172.3
[M]- 307.13262858 172.3
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.