CID 269896

Ethyl 5-amino-1-benzyl-1h-1,2,3-triazole-4-carboxylate

Structural Information

Molecular Formula
C12H14N4O2
SMILES
CCOC(=O)C1=C(N(N=N1)CC2=CC=CC=C2)N
InChI
InChI=1S/C12H14N4O2/c1-2-18-12(17)10-11(13)16(15-14-10)8-9-6-4-3-5-7-9/h3-7H,2,8,13H2,1H3
InChIKey
WPALUGLYRHXNGX-UHFFFAOYSA-N
Compound name
ethyl 5-amino-1-benzyltriazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

246.11168 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.11896 155.0
[M+Na]+ 269.10090 163.3
[M-H]- 245.10440 157.8
[M+NH4]+ 264.14550 169.5
[M+K]+ 285.07484 160.1
[M+H-H2O]+ 229.10894 145.6
[M+HCOO]- 291.10988 176.9
[M+CH3COO]- 305.12553 194.1
[M+Na-2H]- 267.08635 158.4
[M]+ 246.11113 156.2
[M]- 246.11223 156.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe