CID 83439226

1526817-78-6

Structural Information

Molecular Formula
C12H13N3O2
SMILES
C1=CC=C(C=C1)CN2C=C(C=N2)C(C(=O)O)N
InChI
InChI=1S/C12H13N3O2/c13-11(12(16)17)10-6-14-15(8-10)7-9-4-2-1-3-5-9/h1-6,8,11H,7,13H2,(H,16,17)
InChIKey
NIJOKDMQHOUQPD-UHFFFAOYSA-N
Compound name
2-amino-2-(1-benzylpyrazol-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.10077 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.108046 151.0
[M+Na]+ 254.089988 157.5
[M-H]- 230.093494 153.6
[M+NH4]+ 249.134593 166.3
[M+K]+ 270.063928 154.3
[M+H-H2O]+ 214.098030 142.6
[M+HCOO]- 276.098971 171.8
[M+CH3COO]- 290.114621 189.2
[M+Na-2H]- 252.075436 153.6
[M]+ 231.10022142 148.9
[M]- 231.10131858 148.9
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

No patent data available for this compound.