CID 154869738

Methyl 5-[(3-aminophenyl)methyl]-1h-pyrazole-4-carboxylate

Structural Information

Molecular Formula
C12H13N3O2
SMILES
COC(=O)C1=C(NN=C1)CC2=CC(=CC=C2)N
InChI
InChI=1S/C12H13N3O2/c1-17-12(16)10-7-14-15-11(10)6-8-3-2-4-9(13)5-8/h2-5,7H,6,13H2,1H3,(H,14,15)
InChIKey
VHCSJWWSYQJNSN-UHFFFAOYSA-N
Compound name
methyl 5-[(3-aminophenyl)methyl]-1H-pyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.10077 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.10805 151.2
[M+Na]+ 254.08999 159.0
[M-H]- 230.09349 154.0
[M+NH4]+ 249.13459 167.0
[M+K]+ 270.06393 155.2
[M+H-H2O]+ 214.09803 142.9
[M+HCOO]- 276.09897 173.0
[M+CH3COO]- 290.11462 188.8
[M+Na-2H]- 252.07544 154.2
[M]+ 231.10022 150.0
[M]- 231.10132 150.0
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.