CID 139594294

Ns00040979

Structural Information

Molecular Formula
C14H15N3O5
SMILES
CC1=C(C(=CC=C1)C(=O)O)N(CN2C=CC=N2)C(=O)C(O)O
InChI
InChI=1S/C14H15N3O5/c1-9-4-2-5-10(13(19)20)11(9)17(12(18)14(21)22)8-16-7-3-6-15-16/h2-7,14,21-22H,8H2,1H3,(H,19,20)
InChIKey
BCGFWWXGSQOSJN-UHFFFAOYSA-N
Compound name
2-[(2,2-dihydroxyacetyl)-(pyrazol-1-ylmethyl)amino]-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.10117 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.108446 166.7
[M+Na]+ 328.090388 172.0
[M-H]- 304.093894 168.8
[M+NH4]+ 323.134993 178.4
[M+K]+ 344.064328 170.5
[M+H-H2O]+ 288.098430 158.4
[M+HCOO]- 350.099371 184.8
[M+CH3COO]- 364.115021 201.8
[M+Na-2H]- 326.075836 166.3
[M]+ 305.10062142 167.2
[M]- 305.10171858 167.2
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.