CID 54594043

2-[4-(2-methoxyethoxy)phenyl]-5-methyl-2h-1,2,3-triazole-4-carboxylic acid

Structural Information

Molecular Formula
C13H15N3O4
SMILES
CC1=NN(N=C1C(=O)O)C2=CC=C(C=C2)OCCOC
InChI
InChI=1S/C13H15N3O4/c1-9-12(13(17)18)15-16(14-9)10-3-5-11(6-4-10)20-8-7-19-2/h3-6H,7-8H2,1-2H3,(H,17,18)
InChIKey
TXLIDMQFLDPUBI-UHFFFAOYSA-N
Compound name
2-[4-(2-methoxyethoxy)phenyl]-5-methyltriazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.10626 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.11354 160.9
[M+Na]+ 300.09548 169.7
[M-H]- 276.09898 163.1
[M+NH4]+ 295.14008 174.0
[M+K]+ 316.06942 167.1
[M+H-H2O]+ 260.10352 151.9
[M+HCOO]- 322.10446 180.9
[M+CH3COO]- 336.12011 196.3
[M+Na-2H]- 298.08093 163.2
[M]+ 277.10571 165.6
[M]- 277.10681 165.6
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.