CID 3811791

764652-73-5

Structural Information

Molecular Formula
C16H19N3O5
SMILES
CC(C)(C)C1=C(C=CC(=C1)CN2C(=C(N=N2)C(=O)O)C(=O)O)OC
InChI
InChI=1S/C16H19N3O5/c1-16(2,3)10-7-9(5-6-11(10)24-4)8-19-13(15(22)23)12(14(20)21)17-18-19/h5-7H,8H2,1-4H3,(H,20,21)(H,22,23)
InChIKey
CJIQVDXJBLCZSG-UHFFFAOYSA-N
Compound name
1-[(3-tert-butyl-4-methoxyphenyl)methyl]triazole-4,5-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.13248 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.13976 176.8
[M+Na]+ 356.12170 186.4
[M+NH4]+ 351.16630 179.5
[M+K]+ 372.09564 186.5
[M-H]- 332.12520 174.5
[M+Na-2H]- 354.10715 179.4
[M]+ 333.13193 177.1
[M]- 333.13303 177.1
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.