CID 66337006

63191-08-2

Structural Information

Molecular Formula
C9H15N3O2
SMILES
CC(C(=O)OC(C)(C)C)N1C=NC=N1
InChI
InChI=1S/C9H15N3O2/c1-7(12-6-10-5-11-12)8(13)14-9(2,3)4/h5-7H,1-4H3
InChIKey
BGGPVPMMLFKGLW-UHFFFAOYSA-N
Compound name
tert-butyl 2-(1,2,4-triazol-1-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

197.11642 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.12370 145.1
[M+Na]+ 220.10564 152.7
[M-H]- 196.10914 144.9
[M+NH4]+ 215.15024 162.2
[M+K]+ 236.07958 152.6
[M+H-H2O]+ 180.11368 137.6
[M+HCOO]- 242.11462 163.5
[M+CH3COO]- 256.13027 183.4
[M+Na-2H]- 218.09109 149.2
[M]+ 197.11587 147.5
[M]- 197.11697 147.5
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.