CID 4739107

5-amino-1-benzyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C11H11N3O2
SMILES
C1=CC=C(C=C1)CN2C(=C(C=N2)C(=O)O)N
InChI
InChI=1S/C11H11N3O2/c12-10-9(11(15)16)6-13-14(10)7-8-4-2-1-3-5-8/h1-6H,7,12H2,(H,15,16)
InChIKey
DYYNEZNBGKLOQT-UHFFFAOYSA-N
Compound name
5-amino-1-benzylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

217.08513 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.09241 146.3
[M+Na]+ 240.07435 154.6
[M-H]- 216.07785 149.4
[M+NH4]+ 235.11895 162.6
[M+K]+ 256.04829 151.0
[M+H-H2O]+ 200.08239 138.3
[M+HCOO]- 262.08333 168.5
[M+CH3COO]- 276.09898 186.4
[M+Na-2H]- 238.05980 149.9
[M]+ 217.08458 144.9
[M]- 217.08568 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

No literature data available for this compound.

Patent stripe

patents stripe