CID 43325072

1-(4-tert-butylphenyl)-5-propyl-1h-1,2,3-triazole-4-carboxylic acid

Structural Information

Molecular Formula
C16H21N3O2
SMILES
CCCC1=C(N=NN1C2=CC=C(C=C2)C(C)(C)C)C(=O)O
InChI
InChI=1S/C16H21N3O2/c1-5-6-13-14(15(20)21)17-18-19(13)12-9-7-11(8-10-12)16(2,3)4/h7-10H,5-6H2,1-4H3,(H,20,21)
InChIKey
ZSKOKBNRKBONJR-UHFFFAOYSA-N
Compound name
1-(4-tert-butylphenyl)-5-propyltriazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.1634 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.17068 169.4
[M+Na]+ 310.15262 181.1
[M+NH4]+ 305.19722 174.8
[M+K]+ 326.12656 178.1
[M-H]- 286.15612 169.6
[M+Na-2H]- 308.13807 174.6
[M]+ 287.16285 171.0
[M]- 287.16395 171.0
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.