CID 225434

5-amino-1-benzyl-1h-1,2,3-triazole-4-carboxylic acid

Structural Information

Molecular Formula
C10H10N4O2
SMILES
C1=CC=C(C=C1)CN2C(=C(N=N2)C(=O)O)N
InChI
InChI=1S/C10H10N4O2/c11-9-8(10(15)16)12-13-14(9)6-7-4-2-1-3-5-7/h1-5H,6,11H2,(H,15,16)
InChIKey
BKIMAZAMIHCYRZ-UHFFFAOYSA-N
Compound name
5-amino-1-benzyltriazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

26
Patents

218.08037 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.087646 146.2
[M+Na]+ 241.069588 154.8
[M-H]- 217.073094 148.0
[M+NH4]+ 236.114193 161.0
[M+K]+ 257.043528 151.3
[M+H-H2O]+ 201.077630 137.4
[M+HCOO]- 263.078571 167.3
[M+CH3COO]- 277.094221 186.4
[M+Na-2H]- 239.055036 150.2
[M]+ 218.07982142 144.9
[M]- 218.08091858 144.9
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