CID 139594371

Bh 479-13 deschloro acid

Structural Information

Molecular Formula
C14H15N3O4
SMILES
CC1=C(C(=CC=C1)C(=O)O)N(CN2C=CC=N2)C(=O)CO
InChI
InChI=1S/C14H15N3O4/c1-10-4-2-5-11(14(20)21)13(10)17(12(19)8-18)9-16-7-3-6-15-16/h2-7,18H,8-9H2,1H3,(H,20,21)
InChIKey
BMIIFMYCYJUZHJ-UHFFFAOYSA-N
Compound name
2-[(2-hydroxyacetyl)-(pyrazol-1-ylmethyl)amino]-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

289.10626 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.11354 165.2
[M+Na]+ 312.09548 174.5
[M+NH4]+ 307.14008 169.6
[M+K]+ 328.06942 173.4
[M-H]- 288.09898 165.3
[M+Na-2H]- 310.08093 169.7
[M]+ 289.10571 166.0
[M]- 289.10681 166.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.