CID 121553620

2-(benzylamino)-2-(1-methyl-1h-pyrazol-5-yl)acetic acid dihydrochloride

Structural Information

Molecular Formula
C13H15N3O2
SMILES
CN1C(=CC=N1)C(C(=O)O)NCC2=CC=CC=C2
InChI
InChI=1S/C13H15N3O2/c1-16-11(7-8-15-16)12(13(17)18)14-9-10-5-3-2-4-6-10/h2-8,12,14H,9H2,1H3,(H,17,18)
InChIKey
KGVAHQVYPZAYGJ-UHFFFAOYSA-N
Compound name
2-(benzylamino)-2-(2-methylpyrazol-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.11642 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.12370 155.1
[M+Na]+ 268.10564 161.2
[M-H]- 244.10914 158.0
[M+NH4]+ 263.15024 170.1
[M+K]+ 284.07958 158.1
[M+H-H2O]+ 228.11368 146.5
[M+HCOO]- 290.11462 176.2
[M+CH3COO]- 304.13027 192.7
[M+Na-2H]- 266.09109 158.2
[M]+ 245.11587 154.4
[M]- 245.11697 154.4
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.