CID 3054015

Brn 0558987

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]+ 308.13936 172.0
[M+Na]+ 330.12130 179.8
[M-H]- 306.12480 177.2
[M+NH4]+ 325.16590 183.4
[M+K]+ 346.09524 174.6
[M+H-H2O]+ 290.12934 161.9
[M+HCOO]- 352.13028 190.2
[M+CH3COO]- 366.14593 182.3
[M+Na-2H]- 328.10675 172.7
[M]+ 307.13153 172.3
[M]- 307.13263 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.