CID 43325046

1097050-94-6

Structural Information

Molecular Formula
C15H19N3O2
SMILES
CCCC1=C(N=NN1C2=CC=CC(=C2)C(C)C)C(=O)O
InChI
InChI=1S/C15H19N3O2/c1-4-6-13-14(15(19)20)16-17-18(13)12-8-5-7-11(9-12)10(2)3/h5,7-10H,4,6H2,1-3H3,(H,19,20)
InChIKey
HOBOPQGWDSDAOF-UHFFFAOYSA-N
Compound name
1-(3-propan-2-ylphenyl)-5-propyltriazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.14774 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.15502 165.1
[M+Na]+ 296.13696 177.1
[M+NH4]+ 291.18156 170.7
[M+K]+ 312.11090 173.8
[M-H]- 272.14046 165.7
[M+Na-2H]- 294.12241 170.3
[M]+ 273.14719 166.7
[M]- 273.14829 166.7
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.