CID 64146075

2-{[(benzyloxy)carbonyl]amino}-2-(1-methyl-1h-pyrazol-4-yl)acetic acid

Structural Information

Molecular Formula
C14H15N3O4
SMILES
CN1C=C(C=N1)C(C(=O)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C14H15N3O4/c1-17-8-11(7-15-17)12(13(18)19)16-14(20)21-9-10-5-3-2-4-6-10/h2-8,12H,9H2,1H3,(H,16,20)(H,18,19)
InChIKey
NTBGPMVZWDSBMF-UHFFFAOYSA-N
Compound name
2-(1-methylpyrazol-4-yl)-2-(phenylmethoxycarbonylamino)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

289.10626 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.113536 164.6
[M+Na]+ 312.095478 169.9
[M-H]- 288.098984 167.5
[M+NH4]+ 307.140083 177.5
[M+K]+ 328.069418 167.9
[M+H-H2O]+ 272.103520 155.7
[M+HCOO]- 334.104461 184.9
[M+CH3COO]- 348.120111 198.9
[M+Na-2H]- 310.080926 166.2
[M]+ 289.10571142 165.5
[M]- 289.10680858 165.5
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