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]+ 306.144816 170.3
[M+Na]+ 328.126758 175.7
[M-H]- 304.130264 170.8
[M+NH4]+ 323.171363 181.0
[M+K]+ 344.100698 173.6
[M+H-H2O]+ 288.134800 161.9
[M+HCOO]- 350.135741 184.6
[M+CH3COO]- 364.151391 199.0
[M+Na-2H]- 326.112206 171.5
[M]+ 305.13699142 171.3
[M]- 305.13808858 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.