CID 75480811

1-[(3-methyloxetan-3-yl)methyl]-1h-1,2,3-triazole-4-carboxylic acid

Structural Information

Molecular Formula
C8H11N3O3
SMILES
CC1(COC1)CN2C=C(N=N2)C(=O)O
InChI
InChI=1S/C8H11N3O3/c1-8(4-14-5-8)3-11-2-6(7(12)13)9-10-11/h2H,3-5H2,1H3,(H,12,13)
InChIKey
VXCGIIMBIFXTRU-UHFFFAOYSA-N
Compound name
1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

197.08005 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.087326 138.1
[M+Na]+ 220.069268 144.9
[M-H]- 196.072774 140.4
[M+NH4]+ 215.113873 148.4
[M+K]+ 236.043208 147.9
[M+H-H2O]+ 180.077310 126.3
[M+HCOO]- 242.078251 155.4
[M+CH3COO]- 256.093901 182.4
[M+Na-2H]- 218.054716 143.3
[M]+ 197.07950142 147.9
[M]- 197.08059858 147.9
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

patents stripe