CID 139594383

Dtxsid601028649

Structural Information

Molecular Formula
C15H19N3O4
SMILES
CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C(=O)O)O
InChI
InChI=1S/C15H19N3O4/c1-15(2,3)12(19)13(18-9-16-8-17-18)22-11-6-4-10(5-7-11)14(20)21/h4-9,12-13,19H,1-3H3,(H,20,21)
InChIKey
BOEKJKNSKOAINE-UHFFFAOYSA-N
Compound name
4-[2-hydroxy-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butoxy]benzoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

305.13754 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.14482 170.3
[M+Na]+ 328.12676 175.7
[M-H]- 304.13026 170.8
[M+NH4]+ 323.17136 181.0
[M+K]+ 344.10070 173.6
[M+H-H2O]+ 288.13480 161.9
[M+HCOO]- 350.13574 184.6
[M+CH3COO]- 364.15139 199.0
[M+Na-2H]- 326.11221 171.5
[M]+ 305.13699 171.3
[M]- 305.13809 171.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.