CID 115021031

3-(4-tert-butyl-1h-1,2,3-triazol-1-yl)propanoic acid

Structural Information

Molecular Formula
C9H15N3O2
SMILES
CC(C)(C)C1=CN(N=N1)CCC(=O)O
InChI
InChI=1S/C9H15N3O2/c1-9(2,3)7-6-12(11-10-7)5-4-8(13)14/h6H,4-5H2,1-3H3,(H,13,14)
InChIKey
GINVSPLYFVWDCH-UHFFFAOYSA-N
Compound name
3-(4-tert-butyltriazol-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

197.11642 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.123696 145.7
[M+Na]+ 220.105638 154.0
[M-H]- 196.109144 144.4
[M+NH4]+ 215.150243 162.4
[M+K]+ 236.079578 152.5
[M+H-H2O]+ 180.113680 138.7
[M+HCOO]- 242.114621 163.6
[M+CH3COO]- 256.130271 181.8
[M+Na-2H]- 218.091086 149.8
[M]+ 197.11587142 147.3
[M]- 197.11696858 147.3
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.